(E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one

C16H13BrO2 — CID 166437631

IUPAC(E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one
SMILESCOc1ccc(Br)c(C(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C16H13BrO2/c1-19-13-8-9-15(17)14(11-13)16(18)10-7-12-5-3-2-4-6-12/h2-11H,1H3/b10-7+
InChIKeyOHAZAVTWLWEITN-JXMROGBWSA-N
MW317.18 g/mol
LogP4.35
Rot. Bonds4

About (E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one

(E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one (PubChem CID 166437631) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is (E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one
PubChem CID166437631
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Name(E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one
SMILESCOc1ccc(Br)c(C(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C16H13BrO2/c1-19-13-8-9-15(17)14(11-13)16(18)10-7-12-5-3-2-4-6-12/h2-11H,1H3/b10-7+
InChIKeyOHAZAVTWLWEITN-JXMROGBWSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 54.35
H-Bond Donors ≤ 50
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-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 82638845
(E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one
CID 166697692
1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one
CID 105110975
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111
1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 154371674
(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 12680387
[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124458
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
(2-bromo-5-methoxyphenyl)-(2-bromophenyl)methanone
CID 138970439
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one (CID 166437631) is (E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one is COc1ccc(Br)c(C(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of (E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one?
The InChIKey is OHAZAVTWLWEITN-JXMROGBWSA-N. The full InChI is InChI=1S/C16H13BrO2/c1-19-13-8-9-15(17)14(11-13)16(18)10-7-12-5-3-2-4-6-12/h2-11H,1H3/b10-7+.
What are the key properties of (E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one?
(E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one has a molecular weight of 317.18 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 166437631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).