6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one

C25H17BrO4 — CID 164686714

IUPAC6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one
SMILESCOc1ccc(C(=O)c2c(/C=C/c3ccccc3)c3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C25H17BrO4/c1-29-19-11-8-17(9-12-19)24(27)23-20(13-7-16-5-3-2-4-6-16)21-15-18(26)10-14-22(21)30-25(23)28/h2-15H,1H3/b13-7+
InChIKeyVRNHSBFBFTUVOU-NTUHNPAUSA-N
MW461.31 g/mol
LogP5.97
Rot. Bonds5

About 6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one

6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one (PubChem CID 164686714) has the molecular formula C25H17BrO4 and a molecular weight of 461.31 g/mol. Its IUPAC name is 6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one
PubChem CID164686714
Molecular FormulaC25H17BrO4
Molecular Weight461.31 g/mol
Exact Mass460.03
IUPAC Name6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one
SMILESCOc1ccc(C(=O)c2c(/C=C/c3ccccc3)c3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C25H17BrO4/c1-29-19-11-8-17(9-12-19)24(27)23-20(13-7-16-5-3-2-4-6-16)21-15-18(26)10-14-22(21)30-25(23)28/h2-15H,1H3/b13-7+
InChIKeyVRNHSBFBFTUVOU-NTUHNPAUSA-N
XLogP5.97
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.31
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one
CID 164686713
3-(4-bromobenzoyl)-6-methoxychromen-2-one
CID 141458884
(5-methoxy-2-methyl-1-benzofuran-3-yl)-phenylmethanone
CID 900013
(4-methoxyphenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
CID 6613416
3-(4-methoxybenzoyl)-4-(2-methylphenyl)chromen-2-one
CID 102502970
6-bromo-4-methyl-2-oxochromene-3-carboxylic acid
CID 56650009
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
4-methoxy-3-[(E)-3-phenylprop-2-enoyl]chromen-2-one
CID 147240010
(E)-N-[2-(4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide
CID 1341670
(5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 877207
(5-chloro-2-phenyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 21435398
2-methoxy-[1]benzofuro[3,2-c]chromen-6-one
CID 110272886

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one?
The IUPAC name of 6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one (CID 164686714) is 6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one?
The canonical SMILES for 6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one is COc1ccc(C(=O)c2c(/C=C/c3ccccc3)c3cc(Br)ccc3oc2=O)cc1.
What is the InChIKey of 6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one?
The InChIKey is VRNHSBFBFTUVOU-NTUHNPAUSA-N. The full InChI is InChI=1S/C25H17BrO4/c1-29-19-11-8-17(9-12-19)24(27)23-20(13-7-16-5-3-2-4-6-16)21-15-18(26)10-14-22(21)30-25(23)28/h2-15H,1H3/b13-7+.
What are the key properties of 6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one?
6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one has a molecular weight of 461.31 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one is sourced from PubChem (CID 164686714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).