[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate

C22H12BrClO4 — CID 3982565

IUPAC[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)c1ccc(Br)cc1
InChIInChI=1S/C22H12BrClO4/c23-15-5-1-14(2-6-15)22(26)28-17-9-10-18-20(11-17)27-12-19(21(18)25)13-3-7-16(24)8-4-13/h1-12H
InChIKeyUMKRBCGMGHKFQL-UHFFFAOYSA-N
MW455.69 g/mol
LogP6.10
Rot. Bonds3

About [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate

[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate (PubChem CID 3982565) has the molecular formula C22H12BrClO4 and a molecular weight of 455.69 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate
PubChem CID3982565
Molecular FormulaC22H12BrClO4
Molecular Weight455.69 g/mol
Exact Mass453.96
IUPAC Name[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)c1ccc(Br)cc1
InChIInChI=1S/C22H12BrClO4/c23-15-5-1-14(2-6-15)22(26)28-17-9-10-18-20(11-17)27-12-19(21(18)25)13-3-7-16(24)8-4-13/h1-12H
InChIKeyUMKRBCGMGHKFQL-UHFFFAOYSA-N
XLogP6.10
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.69
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 2017522
4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide
CID 163130752
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
[3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate
CID 2012086
N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
CID 163172406
(4-oxo-3-phenylchromen-7-yl) 4-[hydroxy(oxido)amino]benzoate
CID 163174040
(2R)-2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 693182
2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 2792629
3-(4-chlorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-4-one
CID 2032343
[3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate
CID 4630049
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate
CID 2074786
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate?
The IUPAC name of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate (CID 3982565) is [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate?
The canonical SMILES for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate is O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)c1ccc(Br)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate?
The InChIKey is UMKRBCGMGHKFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrClO4/c23-15-5-1-14(2-6-15)22(26)28-17-9-10-18-20(11-17)27-12-19(21(18)25)13-3-7-16(24)8-4-13/h1-12H.
What are the key properties of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate?
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate has a molecular weight of 455.69 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate is sourced from PubChem (CID 3982565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).