(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one

C16H12BrClO3 — CID 8019492

IUPAC(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2Cl)cc(Br)c1O
InChIInChI=1S/C16H12BrClO3/c1-21-15-9-10(8-12(17)16(15)20)6-7-14(19)11-4-2-3-5-13(11)18/h2-9,20H,1H3/b7-6+
InChIKeyLYVQIMAQUXDWQK-VOTSOKGWSA-N
MW367.63 g/mol
LogP4.71
Rot. Bonds4

About (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one

(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one (PubChem CID 8019492) has the molecular formula C16H12BrClO3 and a molecular weight of 367.63 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
PubChem CID8019492
Molecular FormulaC16H12BrClO3
Molecular Weight367.63 g/mol
Exact Mass365.97
IUPAC Name(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2Cl)cc(Br)c1O
InChIInChI=1S/C16H12BrClO3/c1-21-15-9-10(8-12(17)16(15)20)6-7-14(19)11-4-2-3-5-13(11)18/h2-9,20H,1H3/b7-6+
InChIKeyLYVQIMAQUXDWQK-VOTSOKGWSA-N
XLogP4.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 7945623
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
(E)-1-(2-fluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8855882
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447993
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8833111
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 8858293
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 4867818
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 127051469
(E)-1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832774
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 101389941

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one (CID 8019492) is (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccccc2Cl)cc(Br)c1O.
What is the InChIKey of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one?
The InChIKey is LYVQIMAQUXDWQK-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H12BrClO3/c1-21-15-9-10(8-12(17)16(15)20)6-7-14(19)11-4-2-3-5-13(11)18/h2-9,20H,1H3/b7-6+.
What are the key properties of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one?
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one has a molecular weight of 367.63 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 8019492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).