3-(4-bromophenyl)-6-chlorochromen-2-one

C15H8BrClO2 — CID 134911789

IUPAC3-(4-bromophenyl)-6-chlorochromen-2-one
SMILESO=c1oc2ccc(Cl)cc2cc1-c1ccc(Br)cc1
InChIInChI=1S/C15H8BrClO2/c16-11-3-1-9(2-4-11)13-8-10-7-12(17)5-6-14(10)19-15(13)18/h1-8H
InChIKeyAIARVSSXGLHDRK-UHFFFAOYSA-N
MW335.58 g/mol
LogP4.88
Rot. Bonds1

About 3-(4-bromophenyl)-6-chlorochromen-2-one

3-(4-bromophenyl)-6-chlorochromen-2-one (PubChem CID 134911789) has the molecular formula C15H8BrClO2 and a molecular weight of 335.58 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-chlorochromen-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-chlorochromen-2-one
PubChem CID134911789
Molecular FormulaC15H8BrClO2
Molecular Weight335.58 g/mol
Exact Mass333.94
IUPAC Name3-(4-bromophenyl)-6-chlorochromen-2-one
SMILESO=c1oc2ccc(Cl)cc2cc1-c1ccc(Br)cc1
InChIInChI=1S/C15H8BrClO2/c16-11-3-1-9(2-4-11)13-8-10-7-12(17)5-6-14(10)19-15(13)18/h1-8H
InChIKeyAIARVSSXGLHDRK-UHFFFAOYSA-N
XLogP4.88
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 4-chlorophenyl ester
CID 347761
Phenyl 4-bromobenzoate
CID 530840
6-chloro-4-phenyl-2H-chromen-2-one
CID 46919141
6-chloro-3-phenyl-2H-chromen-2-one
CID 827906
2-(3-bromophenyl)-6-chloro-4H-chromen-4-one
CID 919323
6-Bromo-2-(3-chlorophenyl)-4h-chromen-4-one
CID 44298914
(E)-3-(2-bromophenyl)-1-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
CID 46847998
3-(4-Chlorophenyl)-2H-1-benzopyran-2-one
CID 226966
6-Chloro-3-(4-methoxyphenyl)chromen-2-one
CID 13803658
(E)-3-(3-bromophenyl)-1-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
CID 71533118
3-(4-bromophenyl)-6-chloro-2H-chromene
CID 3009217
3-benzoyl-6-chloro-2H-chromen-2-one
CID 4133090

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-chlorochromen-2-one?
The IUPAC name of 3-(4-bromophenyl)-6-chlorochromen-2-one (CID 134911789) is 3-(4-bromophenyl)-6-chlorochromen-2-one.
What is the SMILES notation for 3-(4-bromophenyl)-6-chlorochromen-2-one?
The canonical SMILES for 3-(4-bromophenyl)-6-chlorochromen-2-one is O=c1oc2ccc(Cl)cc2cc1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-6-chlorochromen-2-one?
The InChIKey is AIARVSSXGLHDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClO2/c16-11-3-1-9(2-4-11)13-8-10-7-12(17)5-6-14(10)19-15(13)18/h1-8H.
What are the key properties of 3-(4-bromophenyl)-6-chlorochromen-2-one?
3-(4-bromophenyl)-6-chlorochromen-2-one has a molecular weight of 335.58 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-chlorochromen-2-one is sourced from PubChem (CID 134911789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).