1-[1-(4-chlorophenyl)but-3-enyl]-2,3-dimethylbenzene

C18H19Cl — CID 176507269

IUPAC1-[1-(4-chlorophenyl)but-3-enyl]-2,3-dimethylbenzene
SMILESC=CCC(c1ccc(Cl)cc1)c1cccc(C)c1C
InChIInChI=1S/C18H19Cl/c1-4-6-18(15-9-11-16(19)12-10-15)17-8-5-7-13(2)14(17)3/h4-5,7-12,18H,1,6H2,2-3H3
InChIKeyDSGYNVCCHSOYAA-UHFFFAOYSA-N
MW270.80 g/mol
LogP5.66
Rot. Bonds4

About 1-[1-(4-chlorophenyl)but-3-enyl]-2,3-dimethylbenzene

1-[1-(4-chlorophenyl)but-3-enyl]-2,3-dimethylbenzene (PubChem CID 176507269) has the molecular formula C18H19Cl and a molecular weight of 270.80 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)but-3-enyl]-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)but-3-enyl]-2,3-dimethylbenzene
PubChem CID176507269
Molecular FormulaC18H19Cl
Molecular Weight270.80 g/mol
Exact Mass270.12
IUPAC Name1-[1-(4-chlorophenyl)but-3-enyl]-2,3-dimethylbenzene
SMILESC=CCC(c1ccc(Cl)cc1)c1cccc(C)c1C
InChIInChI=1S/C18H19Cl/c1-4-6-18(15-9-11-16(19)12-10-15)17-8-5-7-13(2)14(17)3/h4-5,7-12,18H,1,6H2,2-3H3
InChIKeyDSGYNVCCHSOYAA-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.80
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[1-(4-chlorophenyl)but-3-enyl]-2,3-dimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[bromo-(4-chlorophenyl)methyl]-2,3-dimethylbenzene
CID 63437033
1-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dimethylbenzene
CID 63542441
1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene
CID 122229914
1-chloro-4-(1-fluorobut-3-enyl)benzene
CID 86040171
1-[chloro-(4-propan-2-ylphenyl)methyl]-2,3-dimethylbenzene
CID 63435435
(1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine
CID 2431007
1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine
CID 171275803
(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171212189
1-[chloro(phenyl)methyl]-2,3-dimethylbenzene
CID 13105628
1-[chloro-(3,4-difluorophenyl)methyl]-2,3-dimethylbenzene
CID 63431750
(2S)-2-(4-chlorophenyl)pent-4-enoic acid
CID 11447156
1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene
CID 125492960

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)but-3-enyl]-2,3-dimethylbenzene?
The IUPAC name of 1-[1-(4-chlorophenyl)but-3-enyl]-2,3-dimethylbenzene (CID 176507269) is 1-[1-(4-chlorophenyl)but-3-enyl]-2,3-dimethylbenzene.
What is the SMILES notation for 1-[1-(4-chlorophenyl)but-3-enyl]-2,3-dimethylbenzene?
The canonical SMILES for 1-[1-(4-chlorophenyl)but-3-enyl]-2,3-dimethylbenzene is C=CCC(c1ccc(Cl)cc1)c1cccc(C)c1C.
What is the InChIKey of 1-[1-(4-chlorophenyl)but-3-enyl]-2,3-dimethylbenzene?
The InChIKey is DSGYNVCCHSOYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl/c1-4-6-18(15-9-11-16(19)12-10-15)17-8-5-7-13(2)14(17)3/h4-5,7-12,18H,1,6H2,2-3H3.
What are the key properties of 1-[1-(4-chlorophenyl)but-3-enyl]-2,3-dimethylbenzene?
1-[1-(4-chlorophenyl)but-3-enyl]-2,3-dimethylbenzene has a molecular weight of 270.80 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)but-3-enyl]-2,3-dimethylbenzene is sourced from PubChem (CID 176507269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).