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

C21H17Br2ClO4 — CID 174475900

IUPACethyl 2-[6-(2-bromoethyl)-4-(3-bromophenyl)-7-chloro-2-oxochromen-3-yl]acetate
SMILESCCOC(=O)Cc1c(-c2cccc(Br)c2)c2cc(CCBr)c(Cl)cc2oc1=O
InChIInChI=1S/C21H17Br2ClO4/c1-2-27-19(25)10-16-20(13-4-3-5-14(23)8-13)15-9-12(6-7-22)17(24)11-18(15)28-21(16)26/h3-5,8-9,11H,2,6-7,10H2,1H3
InChIKeyGHDFOJDGDSJYLA-UHFFFAOYSA-N
MW528.62 g/mol
LogP5.92
Rot. Bonds6

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

ethyl 2-[6-(2-bromoethyl)-4-(3-bromophenyl)-7-chloro-2-oxochromen-3-yl]acetate (PubChem CID 174475900) has the molecular formula C21H17Br2ClO4 and a molecular weight of 528.62 g/mol. Its IUPAC name is ethyl 2-[6-(2-bromoethyl)-4-(3-bromophenyl)-7-chloro-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(2-bromoethyl)-4-(3-bromophenyl)-7-chloro-2-oxochromen-3-yl]acetate
PubChem CID174475900
Molecular FormulaC21H17Br2ClO4
Molecular Weight528.62 g/mol
Exact Mass525.92
IUPAC Nameethyl 2-[6-(2-bromoethyl)-4-(3-bromophenyl)-7-chloro-2-oxochromen-3-yl]acetate
SMILESCCOC(=O)Cc1c(-c2cccc(Br)c2)c2cc(CCBr)c(Cl)cc2oc1=O
InChIInChI=1S/C21H17Br2ClO4/c1-2-27-19(25)10-16-20(13-4-3-5-14(23)8-13)15-9-12(6-7-22)17(24)11-18(15)28-21(16)26/h3-5,8-9,11H,2,6-7,10H2,1H3
InChIKeyGHDFOJDGDSJYLA-UHFFFAOYSA-N
XLogP5.92
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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
ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
CID 54435125
2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 87840786
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
2-[7-chloro-6-[(dimethylamino)methyl]-2-oxo-4-phenylchromen-3-yl]-N-(2,6-dimethoxyphenyl)acetamide
CID 22267209
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 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate
CID 156620506
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
methyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate
CID 132519209
ethyl 2-(2,6-dibromo-4-chlorophenyl)acetate
CID 171033814
ethyl 2-[2-(2-bromoethyl)phenyl]acetate
CID 174487319
6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate
CID 134912171

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(2-bromoethyl)-4-(3-bromophenyl)-7-chloro-2-oxochromen-3-yl]acetate?
The IUPAC name of ethyl 2-[6-(2-bromoethyl)-4-(3-bromophenyl)-7-chloro-2-oxochromen-3-yl]acetate (CID 174475900) is ethyl 2-[6-(2-bromoethyl)-4-(3-bromophenyl)-7-chloro-2-oxochromen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(2-bromoethyl)-4-(3-bromophenyl)-7-chloro-2-oxochromen-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-(2-bromoethyl)-4-(3-bromophenyl)-7-chloro-2-oxochromen-3-yl]acetate is CCOC(=O)Cc1c(-c2cccc(Br)c2)c2cc(CCBr)c(Cl)cc2oc1=O.
What is the InChIKey of ethyl 2-[6-(2-bromoethyl)-4-(3-bromophenyl)-7-chloro-2-oxochromen-3-yl]acetate?
The InChIKey is GHDFOJDGDSJYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2ClO4/c1-2-27-19(25)10-16-20(13-4-3-5-14(23)8-13)15-9-12(6-7-22)17(24)11-18(15)28-21(16)26/h3-5,8-9,11H,2,6-7,10H2,1H3.
What are the key properties of ethyl 2-[6-(2-bromoethyl)-4-(3-bromophenyl)-7-chloro-2-oxochromen-3-yl]acetate?
ethyl 2-[6-(2-bromoethyl)-4-(3-bromophenyl)-7-chloro-2-oxochromen-3-yl]acetate has a molecular weight of 528.62 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(2-bromoethyl)-4-(3-bromophenyl)-7-chloro-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 174475900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).