ethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate

C20H16BrClO4 — CID 54752976

IUPACethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate
SMILESCCOC(=O)Cc1c(-c2cccc(Br)c2)c2cc(C)c(Cl)cc2oc1=O
InChIInChI=1S/C20H16BrClO4/c1-3-25-18(23)9-15-19(12-5-4-6-13(21)8-12)14-7-11(2)16(22)10-17(14)26-20(15)24/h4-8,10H,3,9H2,1-2H3
InChIKeyQMUFQPJLDDBYSW-UHFFFAOYSA-N
MW435.70 g/mol
LogP5.29
Rot. Bonds4

About ethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate

ethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate (PubChem CID 54752976) has the molecular formula C20H16BrClO4 and a molecular weight of 435.70 g/mol. Its IUPAC name is ethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate
PubChem CID54752976
Molecular FormulaC20H16BrClO4
Molecular Weight435.70 g/mol
Exact Mass433.99
IUPAC Nameethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate
SMILESCCOC(=O)Cc1c(-c2cccc(Br)c2)c2cc(C)c(Cl)cc2oc1=O
InChIInChI=1S/C20H16BrClO4/c1-3-25-18(23)9-15-19(12-5-4-6-13(21)8-12)14-7-11(2)16(22)10-17(14)26-20(15)24/h4-8,10H,3,9H2,1-2H3
InChIKeyQMUFQPJLDDBYSW-UHFFFAOYSA-N
XLogP5.29
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 55.29
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-[6-(2-bromoethyl)-4-(3-bromophenyl)-7-chloro-2-oxochromen-3-yl]acetate
CID 174475900
2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 87840786
ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
CID 54435125
ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylamino]acetate
CID 58938251
ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylsulfonyl]acetate
CID 58938249
ethyl (E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate
CID 10282279
2-[7-chloro-4-(3-chlorophenyl)-6-methyl-2-oxochromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 22267268
2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 10187202
(E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate
CID 22267203
(2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid
CID 23031782
ethyl 2-(2,6-dibromo-4-chlorophenyl)acetate
CID 171033814
ethyl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate
CID 156620506

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate?
The IUPAC name of ethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate (CID 54752976) is ethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate is CCOC(=O)Cc1c(-c2cccc(Br)c2)c2cc(C)c(Cl)cc2oc1=O.
What is the InChIKey of ethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate?
The InChIKey is QMUFQPJLDDBYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClO4/c1-3-25-18(23)9-15-19(12-5-4-6-13(21)8-12)14-7-11(2)16(22)10-17(14)26-20(15)24/h4-8,10H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate?
ethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate has a molecular weight of 435.70 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 54752976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).