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

C24H15BrO3 — CID 164686713

IUPAC3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one
SMILESO=C(c1ccccc1)c1c(/C=C/c2ccccc2)c2cc(Br)ccc2oc1=O
InChIInChI=1S/C24H15BrO3/c25-18-12-14-21-20(15-18)19(13-11-16-7-3-1-4-8-16)22(24(27)28-21)23(26)17-9-5-2-6-10-17/h1-15H/b13-11+
InChIKeyLLUNYVVDVPADNP-ACCUITESSA-N
MW431.29 g/mol
LogP5.96
Rot. Bonds4

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

3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one (PubChem CID 164686713) has the molecular formula C24H15BrO3 and a molecular weight of 431.29 g/mol. Its IUPAC name is 3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one.

Molecular Properties

Compound Name3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one
PubChem CID164686713
Molecular FormulaC24H15BrO3
Molecular Weight431.29 g/mol
Exact Mass430.02
IUPAC Name3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one
SMILESO=C(c1ccccc1)c1c(/C=C/c2ccccc2)c2cc(Br)ccc2oc1=O
InChIInChI=1S/C24H15BrO3/c25-18-12-14-21-20(15-18)19(13-11-16-7-3-1-4-8-16)22(24(27)28-21)23(26)17-9-5-2-6-10-17/h1-15H/b13-11+
InChIKeyLLUNYVVDVPADNP-ACCUITESSA-N
XLogP5.96
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.29
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one
CID 164686714
3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one
CID 164685560
6-bromo-4-methyl-2-oxochromene-3-carboxylic acid
CID 56650009
6-bromo-2-(2-phenylethenyl)-3,1-benzoxazin-4-one
CID 2878832
2-benzoyl-3-methyl-6-phenyl-5-[(E)-2-phenylethenyl]furo[3,2-g]chromen-7-one
CID 10790956
5-bromo-2-(3-phenylprop-2-enoyl)-1-benzofuran-3-carboxamide
CID 69072005
8-bromo-[1]benzofuro[3,2-c]chromen-6-one
CID 132544838
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
3-benzoyl-4-phenylchromen-2-one
CID 629843
2-benzoyl-3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-6-phenylfuro[3,2-g]chromen-7-one
CID 10625080
2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid
CID 54746540
(4-bromophenyl)-(2-hydroxy-1-benzofuran-3-yl)methanone
CID 137124147

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one?
The IUPAC name of 3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one (CID 164686713) is 3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one.
What is the SMILES notation for 3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one?
The canonical SMILES for 3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one is O=C(c1ccccc1)c1c(/C=C/c2ccccc2)c2cc(Br)ccc2oc1=O.
What is the InChIKey of 3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one?
The InChIKey is LLUNYVVDVPADNP-ACCUITESSA-N. The full InChI is InChI=1S/C24H15BrO3/c25-18-12-14-21-20(15-18)19(13-11-16-7-3-1-4-8-16)22(24(27)28-21)23(26)17-9-5-2-6-10-17/h1-15H/b13-11+.
What are the key properties of 3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one?
3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one has a molecular weight of 431.29 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one is sourced from PubChem (CID 164686713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).