2-bromo-4-chloro-1-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]benzene

C17H14BrCl — CID 145291155

IUPAC2-bromo-4-chloro-1-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]benzene
SMILESC=C/C(=C\c1ccccc1C)c1ccc(Cl)cc1Br
InChIInChI=1S/C17H14BrCl/c1-3-13(10-14-7-5-4-6-12(14)2)16-9-8-15(19)11-17(16)18/h3-11H,1H2,2H3/b13-10+
InChIKeyPKCWFFJKDDCGFW-JLHYYAGUSA-N
MW333.66 g/mol
LogP6.14
Rot. Bonds3

About 2-bromo-4-chloro-1-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]benzene

2-bromo-4-chloro-1-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]benzene (PubChem CID 145291155) has the molecular formula C17H14BrCl and a molecular weight of 333.66 g/mol. Its IUPAC name is 2-bromo-4-chloro-1-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]benzene.

Molecular Properties

Compound Name2-bromo-4-chloro-1-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]benzene
PubChem CID145291155
Molecular FormulaC17H14BrCl
Molecular Weight333.66 g/mol
Exact Mass332.00
IUPAC Name2-bromo-4-chloro-1-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]benzene
SMILESC=C/C(=C\c1ccccc1C)c1ccc(Cl)cc1Br
InChIInChI=1S/C17H14BrCl/c1-3-13(10-14-7-5-4-6-12(14)2)16-9-8-15(19)11-17(16)18/h3-11H,1H2,2H3/b13-10+
InChIKeyPKCWFFJKDDCGFW-JLHYYAGUSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.66
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[[(E)-2-methyl-3-(2-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292200
2-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]quinoline
CID 90088346
1-(2,4-dichlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 3633437
(E)-1-boranylidyne-3-[3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]but-2-en-2-amine
CID 144775797
(3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol
CID 139397900
1-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylbenzene
CID 162730424
(1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid
CID 89312834
(Z)-2-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-enoic acid
CID 83954367
1-(5-chloro-2-hydroxyphenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 71821316
2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene
CID 68782958
2-bromo-4-chloro-1-[(Z)-1,3-dichloro-1-phenylprop-1-en-2-yl]benzene
CID 88702809
4-chloro-N-methyl-2-[(1E)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)buta-1,3-dien-2-yl]aniline
CID 142164142

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-1-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]benzene?
The IUPAC name of 2-bromo-4-chloro-1-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]benzene (CID 145291155) is 2-bromo-4-chloro-1-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]benzene.
What is the SMILES notation for 2-bromo-4-chloro-1-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]benzene?
The canonical SMILES for 2-bromo-4-chloro-1-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]benzene is C=C/C(=C\c1ccccc1C)c1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-4-chloro-1-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]benzene?
The InChIKey is PKCWFFJKDDCGFW-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H14BrCl/c1-3-13(10-14-7-5-4-6-12(14)2)16-9-8-15(19)11-17(16)18/h3-11H,1H2,2H3/b13-10+.
What are the key properties of 2-bromo-4-chloro-1-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]benzene?
2-bromo-4-chloro-1-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]benzene has a molecular weight of 333.66 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-1-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]benzene is sourced from PubChem (CID 145291155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).