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

C16H12BrClO2 — CID 5346121

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(Br)cc1/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12BrClO2/c1-20-16-9-5-13(17)10-12(16)4-8-15(19)11-2-6-14(18)7-3-11/h2-10H,1H3/b8-4+
InChIKeyBIGBFEIEOJMSIY-XBXARRHUSA-N
MW351.63 g/mol
LogP5.01
Rot. Bonds4

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

(E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 5346121) has the molecular formula C16H12BrClO2 and a molecular weight of 351.63 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
PubChem CID5346121
Molecular FormulaC16H12BrClO2
Molecular Weight351.63 g/mol
Exact Mass349.97
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(Br)cc1/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12BrClO2/c1-20-16-9-5-13(17)10-12(16)4-8-15(19)11-2-6-14(18)7-3-11/h2-10H,1H3/b8-4+
InChIKeyBIGBFEIEOJMSIY-XBXARRHUSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.63
LogP ≤ 55.01
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

3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2880937
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
CID 17111288
1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848600
3-(5-bromo-2-methoxyphenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 3616856
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 7973436
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540764
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5090250
N-[3-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]phenyl]propanamide
CID 6284238
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
(E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 6476747
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one (CID 5346121) is (E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one is COc1ccc(Br)cc1/C=C/C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is BIGBFEIEOJMSIY-XBXARRHUSA-N. The full InChI is InChI=1S/C16H12BrClO2/c1-20-16-9-5-13(17)10-12(16)4-8-15(19)11-2-6-14(18)7-3-11/h2-10H,1H3/b8-4+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one?
(E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 351.63 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 5346121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).