3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one

C23H17BrO3 — CID 2013461

IUPAC3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one
SMILESCc1ccc(COc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)cc1
InChIInChI=1S/C23H17BrO3/c1-15-2-4-16(5-3-15)13-26-19-10-11-20-22(12-19)27-14-21(23(20)25)17-6-8-18(24)9-7-17/h2-12,14H,13H2,1H3
InChIKeyIIOWXPSHXIPPEQ-UHFFFAOYSA-N
MW421.29 g/mol
LogP6.11
Rot. Bonds4

About 3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one

3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one (PubChem CID 2013461) has the molecular formula C23H17BrO3 and a molecular weight of 421.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one
PubChem CID2013461
Molecular FormulaC23H17BrO3
Molecular Weight421.29 g/mol
Exact Mass420.04
IUPAC Name3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one
SMILESCc1ccc(COc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)cc1
InChIInChI=1S/C23H17BrO3/c1-15-2-4-16(5-3-15)13-26-19-10-11-20-22(12-19)27-14-21(23(20)25)17-6-8-18(24)9-7-17/h2-12,14H,13H2,1H3
InChIKeyIIOWXPSHXIPPEQ-UHFFFAOYSA-N
XLogP6.11
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)-7-[(3,4-dichlorophenyl)methoxy]chromen-4-one
CID 4627849
ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
CID 67279205
3-(4-chlorophenyl)-7-[(2,5-dimethylphenyl)methoxy]chromen-4-one
CID 2000257
N-hydroxy-4-[(4-oxo-3-phenylchromen-7-yl)oxymethyl]benzeneamine oxide
CID 163174518
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499
7-[3-(dimethylamino)propoxy]-3-[4-[3-(dimethylamino)propoxy]phenyl]chromen-4-one
CID 71698611
[3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate
CID 2012086
3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one
CID 42607186
3-(4-bromophenyl)-7-ethoxy-5-hydroxychromen-4-one
CID 154926299
3,7-bis(4-methylphenyl)pyrano[3,2-g]chromene-4,6-dione
CID 15320936
methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
CID 68739172

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one (CID 2013461) is 3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one is Cc1ccc(COc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one?
The InChIKey is IIOWXPSHXIPPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrO3/c1-15-2-4-16(5-3-15)13-26-19-10-11-20-22(12-19)27-14-21(23(20)25)17-6-8-18(24)9-7-17/h2-12,14H,13H2,1H3.
What are the key properties of 3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one?
3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one has a molecular weight of 421.29 g/mol, XLogP of 6.11, 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-[(4-methylphenyl)methoxy]chromen-4-one is sourced from PubChem (CID 2013461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).