4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene

C29H35ClO — CID 123635712

IUPAC4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene
SMILESCCCCc1ccc(OCCCC(Cc2ccc(C)c(C)c2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C29H35ClO/c1-4-5-8-24-14-16-29(17-15-24)31-18-7-10-26(27-9-6-11-28(30)21-27)20-25-13-12-22(2)23(3)19-25/h6,9,11-17,19,21,26H,4-5,7-8,10,18,20H2,1-3H3
InChIKeyBFXQUHYSRFPVBV-UHFFFAOYSA-N
MW435.05 g/mol
LogP8.48
Rot. Bonds11

About 4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene

4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene (PubChem CID 123635712) has the molecular formula C29H35ClO and a molecular weight of 435.05 g/mol. Its IUPAC name is 4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene
PubChem CID123635712
Molecular FormulaC29H35ClO
Molecular Weight435.05 g/mol
Exact Mass434.24
IUPAC Name4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene
SMILESCCCCc1ccc(OCCCC(Cc2ccc(C)c(C)c2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C29H35ClO/c1-4-5-8-24-14-16-29(17-15-24)31-18-7-10-26(27-9-6-11-28(30)21-27)20-25-13-12-22(2)23(3)19-25/h6,9,11-17,19,21,26H,4-5,7-8,10,18,20H2,1-3H3
InChIKeyBFXQUHYSRFPVBV-UHFFFAOYSA-N
XLogP8.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.05
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene
CID 144683400
2-(3-chlorophenyl)-3-(3,4-dimethylphenyl)propan-1-ol
CID 79443229
[4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol
CID 125467229
1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid
CID 125489500
4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde
CID 125464999
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine
CID 144858209
4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde
CID 125464868
methyl 4-[4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)-5-hydroxypentoxy]benzoate
CID 90330910
2-(3,4-dimethylphenyl)-1-(3-propylphenyl)ethanamine
CID 116544264
1-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propan-2-ol
CID 105081897
4-butoxy-2-(3-chlorophenyl)-N-propylbutan-1-amine
CID 79443466

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene (CID 123635712) is 4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene is CCCCc1ccc(OCCCC(Cc2ccc(C)c(C)c2)c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene?
The InChIKey is BFXQUHYSRFPVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClO/c1-4-5-8-24-14-16-29(17-15-24)31-18-7-10-26(27-9-6-11-28(30)21-27)20-25-13-12-22(2)23(3)19-25/h6,9,11-17,19,21,26H,4-5,7-8,10,18,20H2,1-3H3.
What are the key properties of 4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene?
4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene has a molecular weight of 435.05 g/mol, XLogP of 8.48, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene is sourced from PubChem (CID 123635712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).