Methyl 3-(3-ethoxy-3-oxoprop-1-ynyl)-2-(2-iodo-6-methoxycarbonylphenyl)benzoate

HCID 299282

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Basic information

CAS: 28455-59-6
Standard SMILES: CCOC(=O)C#Cc1cccc(C(=O)OC)c1-c1c(I)cccc1C(=O)OC
InChIKey: KDLWNIGHFNNPJQ-UHFFFAOYSA-N
Molecular formula: C21H17IO6
Average molar mass: 492.3 g/mol
Monoisotopic mass: 492.00699

Names & identifiers

Preferred name: Methyl 3-(3-ethoxy-3-oxoprop-1-ynyl)-2-(2-iodo-6-methoxycarbonylphenyl)benzoate
IUPAC: methyl 3-(3-ethoxy-3-oxoprop-1-ynyl)-2-(2-iodo-6-methoxycarbonylphenyl)benzoate

Names & synonyms

28455-59-6NSC171753methyl 3-(3-ethoxy-3-oxoprop-1-ynyl)-2-(2-iodo-6-methoxycarbonylphenyl)benzoateDTXSID10305831NSC-171753Dimethyl 6-(3-ethoxy-3-oxoprop-1-yn-1-yl)-6'-iodo[1,1'-biphenyl]-2,2'-dicarboxylate

Database identifiers

CAS: 28455-59-6
PubChem CID: 299282
DTXSID: DTXSID10305831

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 78.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 28
Formal charge: 0
Complexity: 648

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