(2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one

C18H14BrClO — CID 130330797

IUPAC(2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one
SMILESC/C(Br)=C(\C=C\C(=O)c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C18H14BrClO/c1-13(19)17(14-6-3-2-4-7-14)10-11-18(21)15-8-5-9-16(20)12-15/h2-12H,1H3/b11-10+,17-13-
InChIKeyVHNKGKVEPBREOJ-HNMBUVAWSA-N
MW361.67 g/mol
LogP5.91
Rot. Bonds4

About (2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one

(2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one (PubChem CID 130330797) has the molecular formula C18H14BrClO and a molecular weight of 361.67 g/mol. Its IUPAC name is (2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one
PubChem CID130330797
Molecular FormulaC18H14BrClO
Molecular Weight361.67 g/mol
Exact Mass359.99
IUPAC Name(2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one
SMILESC/C(Br)=C(\C=C\C(=O)c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C18H14BrClO/c1-13(19)17(14-6-3-2-4-7-14)10-11-18(21)15-8-5-9-16(20)12-15/h2-12H,1H3/b11-10+,17-13-
InChIKeyVHNKGKVEPBREOJ-HNMBUVAWSA-N
XLogP5.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.67
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one
CID 130330850
1-(5-bromo-4-phenylhexa-2,4-dienyl)-3-chlorobenzene
CID 130300304
(2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one
CID 137446500
benzoic acid;3-chlorobenzoic acid
CID 162034638
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CID 11967271
(E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 8858055
acetic acid;1,3-dichlorobenzene;hydrate
CID 118105432
(E)-1-(3-aminophenyl)-3-(3-chlorophenyl)prop-2-en-1-one
CID 155817920
(E)-4-(3-chlorophenyl)pent-3-enoic acid
CID 83950160
1-[(E)-but-2-en-2-yl]-3-chlorobenzene
CID 20717800
(E)-3-[5-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]furan-2-yl]-N-hydroxyprop-2-enamide
CID 44561973
benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one?
The IUPAC name of (2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one (CID 130330797) is (2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one?
The canonical SMILES for (2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one is C/C(Br)=C(\C=C\C(=O)c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of (2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one?
The InChIKey is VHNKGKVEPBREOJ-HNMBUVAWSA-N. The full InChI is InChI=1S/C18H14BrClO/c1-13(19)17(14-6-3-2-4-7-14)10-11-18(21)15-8-5-9-16(20)12-15/h2-12H,1H3/b11-10+,17-13-.
What are the key properties of (2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one?
(2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one has a molecular weight of 361.67 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one is sourced from PubChem (CID 130330797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).