4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one

C15H10BrClO2 — CID 57332670

IUPAC4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2ccc(Cl)cc2)C(Br)c2ccccc21
InChIInChI=1S/C15H10BrClO2/c16-13-11-3-1-2-4-12(11)15(18)19-14(13)9-5-7-10(17)8-6-9/h1-8,13-14H
InChIKeyFGIRKWSIESGCES-UHFFFAOYSA-N
MW337.60 g/mol
LogP4.69
Rot. Bonds1

About 4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one

4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one (PubChem CID 57332670) has the molecular formula C15H10BrClO2 and a molecular weight of 337.60 g/mol. Its IUPAC name is 4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one
PubChem CID57332670
Molecular FormulaC15H10BrClO2
Molecular Weight337.60 g/mol
Exact Mass335.96
IUPAC Name4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2ccc(Cl)cc2)C(Br)c2ccccc21
InChIInChI=1S/C15H10BrClO2/c16-13-11-3-1-2-4-12(11)15(18)19-14(13)9-5-7-10(17)8-6-9/h1-8,13-14H
InChIKeyFGIRKWSIESGCES-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one
CID 57332932
(3S)-3-(4-chlorophenyl)-3H-2-benzofuran-1-one
CID 738147
(2R,3R)-2-(4-chlorophenyl)-3-hydroxy-2,3-dihydroinden-1-one
CID 155678093
(3R)-3-[(4-chlorophenoxy)methyl]-3H-2-benzofuran-1-one
CID 42629986
(2R,3R)-2-(4-chlorophenyl)-3-phenyl-2,3-dihydrochromen-4-one
CID 25171057
(3S)-3-phenyl-3H-2-benzofuran-1-one
CID 725855
6-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one
CID 10070365
3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one
CID 10541561
3-fluoro-3H-2-benzofuran-1-one
CID 10197780
(3S)-3-amino-3H-2-benzofuran-1-one
CID 163831945
8,9,16,17-tetrabromotetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,10,12,14,18,20-nonaene
CID 11135759
(3S)-3-(2,4-dichloroanilino)-3H-2-benzofuran-1-one
CID 710080

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one?
The IUPAC name of 4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one (CID 57332670) is 4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one?
The canonical SMILES for 4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one is O=C1OC(c2ccc(Cl)cc2)C(Br)c2ccccc21.
What is the InChIKey of 4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one?
The InChIKey is FGIRKWSIESGCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClO2/c16-13-11-3-1-2-4-12(11)15(18)19-14(13)9-5-7-10(17)8-6-9/h1-8,13-14H.
What are the key properties of 4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one?
4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one has a molecular weight of 337.60 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 57332670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).