3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one

C21H13BrO3 — CID 6282046

IUPAC3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one
SMILESO=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H13BrO3/c22-15-8-6-14(7-9-15)20-19(13-4-2-1-3-5-13)17-11-10-16(23)12-18(17)25-21(20)24/h1-12,23H
InChIKeyYWUGGDVAVBZZDB-UHFFFAOYSA-N
MW393.24 g/mol
LogP5.60
Rot. Bonds2

About 3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one

3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one (PubChem CID 6282046) has the molecular formula C21H13BrO3 and a molecular weight of 393.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one
PubChem CID6282046
Molecular FormulaC21H13BrO3
Molecular Weight393.24 g/mol
Exact Mass392.00
IUPAC Name3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one
SMILESO=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H13BrO3/c22-15-8-6-14(7-9-15)20-19(13-4-2-1-3-5-13)17-11-10-16(23)12-18(17)25-21(20)24/h1-12,23H
InChIKeyYWUGGDVAVBZZDB-UHFFFAOYSA-N
XLogP5.60
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.24
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-3-(4-hydroxyphenyl)-4-methylchromen-2-one
CID 10221024
3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
CID 75253392
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
8-bromo-7-hydroxy-2-methyl-3-phenylchromen-4-one;7-hydroxy-2-methyl-3-phenylchromen-4-one
CID 159926882
7-hydroxy-2-phenylchromen-4-one
CID 5281894
3-(4-bromophenyl)-7-hydroxychromen-2-one
CID 5393163
4-(4-hydroxyphenyl)-3-phenyl-7-(2-piperidin-1-ylethoxy)chromen-2-one
CID 71818110
4,6-dimethyl-3,7-diphenylpyrano[3,2-g]chromene-2,8-dione
CID 3437445
7-ethoxy-3-(4-methoxyphenyl)-4-phenylchromen-2-one
CID 5038923
2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
CID 42600759
(E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
CID 46916593
3-benzyl-4,7-dihydroxychromen-2-one
CID 54682330

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one?
The IUPAC name of 3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one (CID 6282046) is 3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one?
The canonical SMILES for 3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one is O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one?
The InChIKey is YWUGGDVAVBZZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrO3/c22-15-8-6-14(7-9-15)20-19(13-4-2-1-3-5-13)17-11-10-16(23)12-18(17)25-21(20)24/h1-12,23H.
What are the key properties of 3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one?
3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one has a molecular weight of 393.24 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one is sourced from PubChem (CID 6282046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).