3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one

C16H11BrO3 — CID 24824993

IUPAC3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)c1ccccc(=O)c1O
InChIInChI=1S/C16H11BrO3/c17-12-5-3-4-11(10-12)8-9-14(18)13-6-1-2-7-15(19)16(13)20/h1-10H,(H,19,20)/b9-8+
InChIKeyVYXPRNHERPGBMS-CMDGGOBGSA-N
MW331.17 g/mol
LogP3.41
Rot. Bonds3

About 3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one

3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 24824993) has the molecular formula C16H11BrO3 and a molecular weight of 331.17 g/mol. Its IUPAC name is 3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID24824993
Molecular FormulaC16H11BrO3
Molecular Weight331.17 g/mol
Exact Mass329.99
IUPAC Name3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)c1ccccc(=O)c1O
InChIInChI=1S/C16H11BrO3/c17-12-5-3-4-11(10-12)8-9-14(18)13-6-1-2-7-15(19)16(13)20/h1-10H,(H,19,20)/b9-8+
InChIKeyVYXPRNHERPGBMS-CMDGGOBGSA-N
XLogP3.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-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

3-(3-bromophenyl)-1-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 71821318
3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 110209234
diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)
CID 139145618
1-(5-bromo-2-hydroxyphenyl)-3-(3-chlorophenyl)prop-2-en-1-one
CID 67174273
(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854
(E)-1-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 5270542
(E)-3-(3-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 6282407
5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 7314658
(Z)-3-(3-bromophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 92929303
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 13402801
5,7-dibromo-2-hydroxy-3-[(Z)-3-(3-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
CID 136736977
(E)-1-(2-methylphenyl)-3-[3-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 58692940

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 24824993) is 3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one is O=C(/C=C/c1cccc(Br)c1)c1ccccc(=O)c1O.
What is the InChIKey of 3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is VYXPRNHERPGBMS-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H11BrO3/c17-12-5-3-4-11(10-12)8-9-14(18)13-6-1-2-7-15(19)16(13)20/h1-10H,(H,19,20)/b9-8+.
What are the key properties of 3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 331.17 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 24824993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).