1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene

C23H31Cl — CID 134339617

IUPAC1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene
SMILESCCCCc1ccc(C(C)(C)c2ccc(CCCCCl)cc2)cc1
InChIInChI=1S/C23H31Cl/c1-4-5-8-19-10-14-21(15-11-19)23(2,3)22-16-12-20(13-17-22)9-6-7-18-24/h10-17H,4-9,18H2,1-3H3
InChIKeyYNHJZPYCFVSDRY-UHFFFAOYSA-N
MW342.95 g/mol
LogP6.92
Rot. Bonds9

About 1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene

1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene (PubChem CID 134339617) has the molecular formula C23H31Cl and a molecular weight of 342.95 g/mol. Its IUPAC name is 1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene.

Molecular Properties

Compound Name1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene
PubChem CID134339617
Molecular FormulaC23H31Cl
Molecular Weight342.95 g/mol
Exact Mass342.21
IUPAC Name1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene
SMILESCCCCc1ccc(C(C)(C)c2ccc(CCCCCl)cc2)cc1
InChIInChI=1S/C23H31Cl/c1-4-5-8-19-10-14-21(15-11-19)23(2,3)22-16-12-20(13-17-22)9-6-7-18-24/h10-17H,4-9,18H2,1-3H3
InChIKeyYNHJZPYCFVSDRY-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.95
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[2-(4-ethoxyphenyl)propan-2-yl]benzene
CID 54365174
1-butyl-4-[2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 170603027
4-[2-(4-pentylphenyl)propan-2-yl]phenol
CID 174631363
1-methyl-4-[2-[4-[2-(4-nonylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 159793185
1-tert-butyl-4-undecylbenzene
CID 162402478
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
4-nonylphenol;4-(2-phenylpropan-2-yl)phenol
CID 19993999
tributyl-[4-(9-chlorononyl)phenyl]stannane
CID 19991924
1-butyl-4-nonylbenzene
CID 59545302
3-[4-[2-[4-(3-hydroxypropyl)phenyl]propan-2-yl]phenyl]propan-1-ol
CID 54337384
1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane
CID 164906830
4-butyl-N-(4-tert-butylphenyl)aniline
CID 70153981

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene?
The IUPAC name of 1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene (CID 134339617) is 1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene.
What is the SMILES notation for 1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene?
The canonical SMILES for 1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene is CCCCc1ccc(C(C)(C)c2ccc(CCCCCl)cc2)cc1.
What is the InChIKey of 1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene?
The InChIKey is YNHJZPYCFVSDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl/c1-4-5-8-19-10-14-21(15-11-19)23(2,3)22-16-12-20(13-17-22)9-6-7-18-24/h10-17H,4-9,18H2,1-3H3.
What are the key properties of 1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene?
1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene has a molecular weight of 342.95 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene is sourced from PubChem (CID 134339617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).