ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate

C19H15ClO4 — CID 54435125

IUPACethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
SMILESCCOC(=O)Cc1c(-c2ccccc2)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C19H15ClO4/c1-2-23-17(21)11-15-18(12-6-4-3-5-7-12)14-10-13(20)8-9-16(14)24-19(15)22/h3-10H,2,11H2,1H3
InChIKeyWKEPPHQAHTZTFG-UHFFFAOYSA-N
MW342.78 g/mol
LogP4.22
Rot. Bonds4

About ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate

ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate (PubChem CID 54435125) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
PubChem CID54435125
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Nameethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
SMILESCCOC(=O)Cc1c(-c2ccccc2)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C19H15ClO4/c1-2-23-17(21)11-15-18(12-6-4-3-5-7-12)14-10-13(20)8-9-16(14)24-19(15)22/h3-10H,2,11H2,1H3
InChIKeyWKEPPHQAHTZTFG-UHFFFAOYSA-N
XLogP4.22
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate
CID 54752976
methyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate
CID 132519209
ethyl 2-[6-(2-bromoethyl)-4-(3-bromophenyl)-7-chloro-2-oxochromen-3-yl]acetate
CID 174475900
methyl 2-(5-chloro-3-phenyl-1-benzofuran-2-yl)acetate
CID 139660117
(6-chloro-4-oxo-2-phenylchromen-3-yl) ethyl carbonate
CID 7746589
6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate
CID 134912171
ethyl 3-[5-chloro-2-[hydroxy(phenyl)methyl]-1-benzofuran-3-yl]propanoate
CID 123979465
ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate
CID 19105287
ethyl 2-(5-chloro-1-benzofuran-2-yl)acetate
CID 82645490
N-(2,4-difluorophenyl)-2-(6-methyl-2-oxo-4-phenylchromen-3-yl)acetamide
CID 21463165
2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid
CID 134912016
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate?
The IUPAC name of ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate (CID 54435125) is ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate.
What is the SMILES notation for ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate?
The canonical SMILES for ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate is CCOC(=O)Cc1c(-c2ccccc2)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate?
The InChIKey is WKEPPHQAHTZTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO4/c1-2-23-17(21)11-15-18(12-6-4-3-5-7-12)14-10-13(20)8-9-16(14)24-19(15)22/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate?
ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate has a molecular weight of 342.78 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate is sourced from PubChem (CID 54435125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).