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

C16H12BrClO2 — CID 11501219

IUPAC(E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
SMILESCc1cc(Br)c(O)c(C(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H12BrClO2/c1-10-8-13(16(20)14(17)9-10)15(19)7-4-11-2-5-12(18)6-3-11/h2-9,20H,1H3/b7-4+
InChIKeyCTKXAAVRYBYXEI-QPJJXVBHSA-N
MW351.63 g/mol
LogP5.01
Rot. Bonds3

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

(E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 11501219) has the molecular formula C16H12BrClO2 and a molecular weight of 351.63 g/mol. Its IUPAC name is (E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID11501219
Molecular FormulaC16H12BrClO2
Molecular Weight351.63 g/mol
Exact Mass349.97
IUPAC Name(E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
SMILESCc1cc(Br)c(O)c(C(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H12BrClO2/c1-10-8-13(16(20)14(17)9-10)15(19)7-4-11-2-5-12(18)6-3-11/h2-9,20H,1H3/b7-4+
InChIKeyCTKXAAVRYBYXEI-QPJJXVBHSA-N
XLogP5.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.63
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-hydroxy-3,5-dimethylphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 7575127
(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 12680387
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9033858
3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
(E)-3-(4-bromophenyl)-1-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 75539269
3-(4-chlorophenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 54161094
4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 7212866
(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one
CID 52920861
3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
CID 4230109
5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid
CID 54361582
2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 42485639

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one (CID 11501219) is (E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one is Cc1cc(Br)c(O)c(C(=O)/C=C/c2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is CTKXAAVRYBYXEI-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H12BrClO2/c1-10-8-13(16(20)14(17)9-10)15(19)7-4-11-2-5-12(18)6-3-11/h2-9,20H,1H3/b7-4+.
What are the key properties of (E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one?
(E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 351.63 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 11501219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).