1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate

C32H42ClNO3 — CID 139882294

IUPAC1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate
SMILESCCCCCC1(C#N)CCC(c2ccc(-c3ccc(OCC(C)OC(=O)C(Cl)C(C)C)cc3)cc2)CC1
InChIInChI=1S/C32H42ClNO3/c1-5-6-7-18-32(22-34)19-16-28(17-20-32)26-10-8-25(9-11-26)27-12-14-29(15-13-27)36-21-24(4)37-31(35)30(33)23(2)3/h8-15,23-24,28,30H,5-7,16-21H2,1-4H3
InChIKeyRTZGGPURVWMIBB-UHFFFAOYSA-N
MW524.15 g/mol
LogP8.68
Rot. Bonds12

About 1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate

1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate (PubChem CID 139882294) has the molecular formula C32H42ClNO3 and a molecular weight of 524.15 g/mol. Its IUPAC name is 1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate.

Molecular Properties

Compound Name1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate
PubChem CID139882294
Molecular FormulaC32H42ClNO3
Molecular Weight524.15 g/mol
Exact Mass523.29
IUPAC Name1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate
SMILESCCCCCC1(C#N)CCC(c2ccc(-c3ccc(OCC(C)OC(=O)C(Cl)C(C)C)cc3)cc2)CC1
InChIInChI=1S/C32H42ClNO3/c1-5-6-7-18-32(22-34)19-16-28(17-20-32)26-10-8-25(9-11-26)27-12-14-29(15-13-27)36-21-24(4)37-31(35)30(33)23(2)3/h8-15,23-24,28,30H,5-7,16-21H2,1-4H3
InChIKeyRTZGGPURVWMIBB-UHFFFAOYSA-N
XLogP8.68
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.15
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate 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

2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate
CID 139882457
[4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-3-methylbutanoate
CID 139882455
[4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate
CID 88646115
[4-[4-(4-cyano-4-nonylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate
CID 88646114
4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile
CID 142023839
[4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate
CID 19988331
1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 139882361
4-[4-(4-butoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-heptoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-hexoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-nonylphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;1-octyl-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 173408417
4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile
CID 139882493
1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile
CID 19980001
1-decyl-4-(4-hydroxyphenyl)cyclohexane-1-carbonitrile
CID 14047598
4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19979900

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate?
The IUPAC name of 1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate (CID 139882294) is 1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate.
What is the SMILES notation for 1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate?
The canonical SMILES for 1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate is CCCCCC1(C#N)CCC(c2ccc(-c3ccc(OCC(C)OC(=O)C(Cl)C(C)C)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate?
The InChIKey is RTZGGPURVWMIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClNO3/c1-5-6-7-18-32(22-34)19-16-28(17-20-32)26-10-8-25(9-11-26)27-12-14-29(15-13-27)36-21-24(4)37-31(35)30(33)23(2)3/h8-15,23-24,28,30H,5-7,16-21H2,1-4H3.
What are the key properties of 1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate?
1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate has a molecular weight of 524.15 g/mol, XLogP of 8.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate is sourced from PubChem (CID 139882294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).