1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene

C30H43Cl — CID 170020747

IUPAC1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene
SMILESCCCCCCCc1ccc(Cc2cc(C3CC(CC)CC(C)C3C)ccc2Cl)cc1
InChIInChI=1S/C30H43Cl/c1-5-7-8-9-10-11-25-12-14-26(15-13-25)19-28-21-27(16-17-30(28)31)29-20-24(6-2)18-22(3)23(29)4/h12-17,21-24,29H,5-11,18-20H2,1-4H3
InChIKeyXAABGTCPSSBKNM-UHFFFAOYSA-N
MW439.13 g/mol
LogP9.62
Rot. Bonds10

About 1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene

1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene (PubChem CID 170020747) has the molecular formula C30H43Cl and a molecular weight of 439.13 g/mol. Its IUPAC name is 1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene.

Molecular Properties

Compound Name1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene
PubChem CID170020747
Molecular FormulaC30H43Cl
Molecular Weight439.13 g/mol
Exact Mass438.31
IUPAC Name1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene
SMILESCCCCCCCc1ccc(Cc2cc(C3CC(CC)CC(C)C3C)ccc2Cl)cc1
InChIInChI=1S/C30H43Cl/c1-5-7-8-9-10-11-25-12-14-26(15-13-25)19-28-21-27(16-17-30(28)31)29-20-24(6-2)18-22(3)23(29)4/h12-17,21-24,29H,5-11,18-20H2,1-4H3
InChIKeyXAABGTCPSSBKNM-UHFFFAOYSA-N
XLogP9.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.13
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-(3,5-dimethylcyclohexyl)-2-[(4-propylphenyl)methyl]benzene
CID 146415253
2-(4-chloro-3-hexylphenyl)cycloheptan-1-amine
CID 138640679
2,4-dibutyl-1-chlorobenzene
CID 18417644
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410
1-butyl-4-nonylbenzene
CID 59545302
4-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline
CID 22920013
4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline
CID 22920378
4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline
CID 22919837
4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline
CID 22920005
4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline
CID 22919135
4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline
CID 22919699
3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol
CID 134484877

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene?
The IUPAC name of 1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene (CID 170020747) is 1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene.
What is the SMILES notation for 1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene?
The canonical SMILES for 1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene is CCCCCCCc1ccc(Cc2cc(C3CC(CC)CC(C)C3C)ccc2Cl)cc1.
What is the InChIKey of 1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene?
The InChIKey is XAABGTCPSSBKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43Cl/c1-5-7-8-9-10-11-25-12-14-26(15-13-25)19-28-21-27(16-17-30(28)31)29-20-24(6-2)18-22(3)23(29)4/h12-17,21-24,29H,5-11,18-20H2,1-4H3.
What are the key properties of 1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene?
1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene has a molecular weight of 439.13 g/mol, XLogP of 9.62, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(5-ethyl-2,3-dimethylcyclohexyl)-2-[(4-heptylphenyl)methyl]benzene is sourced from PubChem (CID 170020747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).