3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one

C23H16BrClO3 — CID 4627336

IUPAC3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one
SMILESCc1oc2cc(OCc3ccccc3Cl)ccc2c(=O)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H16BrClO3/c1-14-22(15-6-8-17(24)9-7-15)23(26)19-11-10-18(12-21(19)28-14)27-13-16-4-2-3-5-20(16)25/h2-12H,13H2,1H3
InChIKeyVCJWDXCXJPMEMP-UHFFFAOYSA-N
MW455.74 g/mol
LogP6.76
Rot. Bonds4

About 3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one

3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one (PubChem CID 4627336) has the molecular formula C23H16BrClO3 and a molecular weight of 455.74 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one
PubChem CID4627336
Molecular FormulaC23H16BrClO3
Molecular Weight455.74 g/mol
Exact Mass454.00
IUPAC Name3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one
SMILESCc1oc2cc(OCc3ccccc3Cl)ccc2c(=O)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H16BrClO3/c1-14-22(15-6-8-17(24)9-7-15)23(26)19-11-10-18(12-21(19)28-14)27-13-16-4-2-3-5-20(16)25/h2-12H,13H2,1H3
InChIKeyVCJWDXCXJPMEMP-UHFFFAOYSA-N
XLogP6.76
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.74
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[(2-chlorophenyl)methoxy]-2-methyl-3-phenoxychromen-4-one
CID 1109324
3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methylchromen-4-one
CID 163167473
7-[(3,4-dichlorophenyl)methoxy]-2-methyl-3-phenylchromen-4-one
CID 5025590
2-[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetamide
CID 1309838
7-[(3,4-dichlorophenyl)methoxy]-3-(4-methoxyphenyl)-2-methylchromen-4-one
CID 2016693
3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one
CID 1301143
[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
CID 110274423
3-[(2-chlorophenyl)methoxy]benzo[c]chromen-6-one
CID 746170
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694
3-(4-chlorophenyl)-7-[(4-ethenylphenyl)methoxy]-2-methylchromen-4-one
CID 2007357
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
CID 2004132
7-[(4-bromophenyl)methoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 3572340

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one (CID 4627336) is 3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one is Cc1oc2cc(OCc3ccccc3Cl)ccc2c(=O)c1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one?
The InChIKey is VCJWDXCXJPMEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClO3/c1-14-22(15-6-8-17(24)9-7-15)23(26)19-11-10-18(12-21(19)28-14)27-13-16-4-2-3-5-20(16)25/h2-12H,13H2,1H3.
What are the key properties of 3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one?
3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one has a molecular weight of 455.74 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one is sourced from PubChem (CID 4627336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).