3-[(3-bromo-5-chloro-4-hydroxyphenyl)methyl]chromen-2-one

C16H10BrClO3 — CID 10338879

IUPAC3-[(3-bromo-5-chloro-4-hydroxyphenyl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1Cc1cc(Cl)c(O)c(Br)c1
InChIInChI=1S/C16H10BrClO3/c17-12-6-9(7-13(18)15(12)19)5-11-8-10-3-1-2-4-14(10)21-16(11)20/h1-4,6-8,19H,5H2
InChIKeyZOYSTEMFMNVBKB-UHFFFAOYSA-N
MW365.61 g/mol
LogP4.51
Rot. Bonds2

About 3-[(3-bromo-5-chloro-4-hydroxyphenyl)methyl]chromen-2-one

3-[(3-bromo-5-chloro-4-hydroxyphenyl)methyl]chromen-2-one (PubChem CID 10338879) has the molecular formula C16H10BrClO3 and a molecular weight of 365.61 g/mol. Its IUPAC name is 3-[(3-bromo-5-chloro-4-hydroxyphenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name3-[(3-bromo-5-chloro-4-hydroxyphenyl)methyl]chromen-2-one
PubChem CID10338879
Molecular FormulaC16H10BrClO3
Molecular Weight365.61 g/mol
Exact Mass363.95
IUPAC Name3-[(3-bromo-5-chloro-4-hydroxyphenyl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1Cc1cc(Cl)c(O)c(Br)c1
InChIInChI=1S/C16H10BrClO3/c17-12-6-9(7-13(18)15(12)19)5-11-8-10-3-1-2-4-14(10)21-16(11)20/h1-4,6-8,19H,5H2
InChIKeyZOYSTEMFMNVBKB-UHFFFAOYSA-N
XLogP4.51
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.61
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3-bromo-5-chloro-4-hydroxyphenyl)methyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-oxochromen-3-yl)acetyl bromide
CID 166175025
3-(hydroxymethyl)chromen-2-one
CID 22921481
3-[(2-hydroxy-5-methylphenyl)methyl]chromen-2-one
CID 10355547
3-[6-(2-oxochromen-3-yl)hexyl]chromen-2-one
CID 132548906
N-[(E)-(3-bromo-5-chloro-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173683
3-(2-bromoethyl)chromen-2-one;methanamine
CID 175061055
acetic acid;3-(hydroxymethyl)chromen-2-one
CID 174966490
3-[(2-bromophenyl)methoxy]chromen-2-one
CID 11484334
N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 4063917
[(2-oxochromen-3-yl)methylamino]methanesulfonic acid
CID 167094488
3-(bromomethyl)-6-chlorochromen-2-one
CID 122396911
3-[3-(2-benzylanilino)propyl]chromen-2-one
CID 50941618

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-chloro-4-hydroxyphenyl)methyl]chromen-2-one?
The IUPAC name of 3-[(3-bromo-5-chloro-4-hydroxyphenyl)methyl]chromen-2-one (CID 10338879) is 3-[(3-bromo-5-chloro-4-hydroxyphenyl)methyl]chromen-2-one.
What is the SMILES notation for 3-[(3-bromo-5-chloro-4-hydroxyphenyl)methyl]chromen-2-one?
The canonical SMILES for 3-[(3-bromo-5-chloro-4-hydroxyphenyl)methyl]chromen-2-one is O=c1oc2ccccc2cc1Cc1cc(Cl)c(O)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-5-chloro-4-hydroxyphenyl)methyl]chromen-2-one?
The InChIKey is ZOYSTEMFMNVBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClO3/c17-12-6-9(7-13(18)15(12)19)5-11-8-10-3-1-2-4-14(10)21-16(11)20/h1-4,6-8,19H,5H2.
What are the key properties of 3-[(3-bromo-5-chloro-4-hydroxyphenyl)methyl]chromen-2-one?
3-[(3-bromo-5-chloro-4-hydroxyphenyl)methyl]chromen-2-one has a molecular weight of 365.61 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-chloro-4-hydroxyphenyl)methyl]chromen-2-one is sourced from PubChem (CID 10338879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).