[3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate

C22H12BrClO4 — CID 44963584

IUPAC[3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate
SMILESO=C(Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)c1ccccc1Br
InChIInChI=1S/C22H12BrClO4/c23-19-4-2-1-3-17(19)21(25)27-16-10-7-14-11-18(22(26)28-20(14)12-16)13-5-8-15(24)9-6-13/h1-12H
InChIKeyCTMWUZITSGBICQ-UHFFFAOYSA-N
MW455.69 g/mol
LogP6.10
Rot. Bonds3

About [3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate

[3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate (PubChem CID 44963584) has the molecular formula C22H12BrClO4 and a molecular weight of 455.69 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate
PubChem CID44963584
Molecular FormulaC22H12BrClO4
Molecular Weight455.69 g/mol
Exact Mass453.96
IUPAC Name[3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate
SMILESO=C(Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)c1ccccc1Br
InChIInChI=1S/C22H12BrClO4/c23-19-4-2-1-3-17(19)21(25)27-16-10-7-14-11-18(22(26)28-20(14)12-16)13-5-8-15(24)9-6-13/h1-12H
InChIKeyCTMWUZITSGBICQ-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': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate
CID 44963598
[3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate
CID 1265125
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
CID 2004132
2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1383018
7-[(4-chlorophenyl)methoxy]-3-phenylchromen-2-one
CID 2062838
3-(4-chlorophenyl)-7-[(2-methylphenyl)methoxy]chromen-2-one
CID 2062764
ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 1383024
(3,4-dichlorophenyl) 2-bromobenzoate
CID 532491
(2-oxochromen-7-yl) 2-chlorobenzoate
CID 964640
3-(4-chlorophenyl)-7-[(E)-3-phenylprop-2-enoxy]chromen-2-one
CID 2062762
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
3-(4-chlorophenyl)-7-methylchromen-2-one
CID 95049008

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate?
The IUPAC name of [3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate (CID 44963584) is [3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate.
What is the SMILES notation for [3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate?
The canonical SMILES for [3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate is O=C(Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)c1ccccc1Br.
What is the InChIKey of [3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate?
The InChIKey is CTMWUZITSGBICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrClO4/c23-19-4-2-1-3-17(19)21(25)27-16-10-7-14-11-18(22(26)28-20(14)12-16)13-5-8-15(24)9-6-13/h1-12H.
What are the key properties of [3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate?
[3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-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)-2-oxochromen-7-yl] 2-bromobenzoate is sourced from PubChem (CID 44963584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).