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

C23H14BrClO4 — CID 2004132

IUPAC[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
SMILESCc1oc2cc(OC(=O)c3ccccc3Br)ccc2c(=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H14BrClO4/c1-13-21(14-6-8-15(25)9-7-14)22(26)18-11-10-16(12-20(18)28-13)29-23(27)17-4-2-3-5-19(17)24/h2-12H,1H3
InChIKeyHBAMUBLIXQGGKN-UHFFFAOYSA-N
MW469.72 g/mol
LogP6.40
Rot. Bonds3

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

[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate (PubChem CID 2004132) has the molecular formula C23H14BrClO4 and a molecular weight of 469.72 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
PubChem CID2004132
Molecular FormulaC23H14BrClO4
Molecular Weight469.72 g/mol
Exact Mass467.98
IUPAC Name[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
SMILESCc1oc2cc(OC(=O)c3ccccc3Br)ccc2c(=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H14BrClO4/c1-13-21(14-6-8-15(25)9-7-14)22(26)18-11-10-16(12-20(18)28-13)29-23(27)17-4-2-3-5-19(17)24/h2-12H,1H3
InChIKeyHBAMUBLIXQGGKN-UHFFFAOYSA-N
XLogP6.40
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.72
LogP ≤ 56.40
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)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate
CID 2013877
[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 2023733
[3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate
CID 44963584
[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
CID 110274423
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate
CID 4202898
[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate
CID 16546836
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate
CID 2024878
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
(2-methyl-4-oxo-3-phenylchromen-7-yl) N-(3,4-dichlorophenyl)carbamate
CID 3970988
3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one
CID 4627336
[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 16957497

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate?
The IUPAC name of [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate (CID 2004132) is [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate.
What is the SMILES notation for [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate?
The canonical SMILES for [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate is Cc1oc2cc(OC(=O)c3ccccc3Br)ccc2c(=O)c1-c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate?
The InChIKey is HBAMUBLIXQGGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrClO4/c1-13-21(14-6-8-15(25)9-7-14)22(26)18-11-10-16(12-20(18)28-13)29-23(27)17-4-2-3-5-19(17)24/h2-12H,1H3.
What are the key properties of [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate?
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate has a molecular weight of 469.72 g/mol, XLogP of 6.40, 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-methyl-4-oxochromen-7-yl] 2-bromobenzoate is sourced from PubChem (CID 2004132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).