1-(1-chloro-2-ethylbutyl)-4-phenylbenzene

C18H21Cl — CID 63429676

IUPAC1-(1-chloro-2-ethylbutyl)-4-phenylbenzene
SMILESCCC(CC)C(Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H21Cl/c1-3-14(4-2)18(19)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14,18H,3-4H2,1-2H3
InChIKeyPVASVTPUYKDZOV-UHFFFAOYSA-N
MW272.82 g/mol
LogP6.07
Rot. Bonds5

About 1-(1-chloro-2-ethylbutyl)-4-phenylbenzene

1-(1-chloro-2-ethylbutyl)-4-phenylbenzene (PubChem CID 63429676) has the molecular formula C18H21Cl and a molecular weight of 272.82 g/mol. Its IUPAC name is 1-(1-chloro-2-ethylbutyl)-4-phenylbenzene.

Molecular Properties

Compound Name1-(1-chloro-2-ethylbutyl)-4-phenylbenzene
PubChem CID63429676
Molecular FormulaC18H21Cl
Molecular Weight272.82 g/mol
Exact Mass272.13
IUPAC Name1-(1-chloro-2-ethylbutyl)-4-phenylbenzene
SMILESCCC(CC)C(Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H21Cl/c1-3-14(4-2)18(19)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14,18H,3-4H2,1-2H3
InChIKeyPVASVTPUYKDZOV-UHFFFAOYSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.82
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(1-chloro-2-ethylbutyl)-4-phenylbenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2-ethylbutyl)-4-phenylbenzene?
The IUPAC name of 1-(1-chloro-2-ethylbutyl)-4-phenylbenzene (CID 63429676) is 1-(1-chloro-2-ethylbutyl)-4-phenylbenzene.
What is the SMILES notation for 1-(1-chloro-2-ethylbutyl)-4-phenylbenzene?
The canonical SMILES for 1-(1-chloro-2-ethylbutyl)-4-phenylbenzene is CCC(CC)C(Cl)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(1-chloro-2-ethylbutyl)-4-phenylbenzene?
The InChIKey is PVASVTPUYKDZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl/c1-3-14(4-2)18(19)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14,18H,3-4H2,1-2H3.
What are the key properties of 1-(1-chloro-2-ethylbutyl)-4-phenylbenzene?
1-(1-chloro-2-ethylbutyl)-4-phenylbenzene has a molecular weight of 272.82 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2-ethylbutyl)-4-phenylbenzene is sourced from PubChem (CID 63429676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).