Acetic acid, 6,7-dichloro-2-isopropyl-1-oxo-5-indanyloxy-

HCID 40499

Notes Reactions

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Basic information

CAS: 52711-74-7
Standard SMILES: CC(C)C1Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIKey: HFTMEUNSLBAHRG-UHFFFAOYSA-N
Molecular formula: C14H14Cl2O4
Average molar mass: 317.2 g/mol
Monoisotopic mass: 316.0269143

Names & identifiers

Preferred name: Acetic acid, 6,7-dichloro-2-isopropyl-1-oxo-5-indanyloxy-
IUPAC: 2-[(6,7-dichloro-1-oxo-2-propan-2-yl-2,3-dihydroinden-5-yl)oxy]acetic acid

Names & synonyms

BRN 18892726,7-Dichloro-2-isopropyl-1-oxo-5-indanyloxyacetic acid52711-74-7ACETIC ACID, 6,7-DICHLORO-2-ISOPROPYL-1-OXO-5-INDANYLOXY-RefChem:316542CHEMBL3278178SCHEMBL11114148DTXSID80967162HFTMEUNSLBAHRG-UHFFFAOYSA-N(1-Oxo-2-isopropyl-6,7-dichloro-5-indanyloxy)-acetic Acid(1-oxo-2-isopropyl-6,7-dichloro-5-indanyloxy)acetic acid{[6,7-Dichloro-1-oxo-2-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]oxy}acetic acid

Database identifiers

CAS: 52711-74-7
PubChem CID: 40499
DTXSID: DTXSID80967162
ChEMBL: CHEMBL3278178

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 399

Related reactions

12 records

New reaction record

HRID 816406As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1114784As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1118474As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1222026As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1287425As reactantuspto-grants-1976_10

HRID 1287470As reactantuspto-grants-1976_10

HRID 1679699As reactantuspto-grants-1978_03

HRID 1679744As reactantuspto-grants-1978_03

Compound notes

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