[4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate

C35H48ClNO2 — CID 88646115

IUPAC[4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate
SMILESCCCCCCCCCCC1(C#N)CCC(c2ccc(-c3ccc(OC(=O)C(Cl)CC(C)C)cc3)cc2)CC1
InChIInChI=1S/C35H48ClNO2/c1-4-5-6-7-8-9-10-11-22-35(26-37)23-20-31(21-24-35)29-14-12-28(13-15-29)30-16-18-32(19-17-30)39-34(38)33(36)25-27(2)3/h12-19,27,31,33H,4-11,20-25H2,1-3H3
InChIKeyBDMFEPBHMZQHKJ-UHFFFAOYSA-N
MW550.23 g/mol
LogP10.61
Rot. Bonds15

About [4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate

[4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate (PubChem CID 88646115) has the molecular formula C35H48ClNO2 and a molecular weight of 550.23 g/mol. Its IUPAC name is [4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate.

Molecular Properties

Compound Name[4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate
PubChem CID88646115
Molecular FormulaC35H48ClNO2
Molecular Weight550.23 g/mol
Exact Mass549.34
IUPAC Name[4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate
SMILESCCCCCCCCCCC1(C#N)CCC(c2ccc(-c3ccc(OC(=O)C(Cl)CC(C)C)cc3)cc2)CC1
InChIInChI=1S/C35H48ClNO2/c1-4-5-6-7-8-9-10-11-22-35(26-37)23-20-31(21-24-35)29-14-12-28(13-15-29)30-16-18-32(19-17-30)39-34(38)33(36)25-27(2)3/h12-19,27,31,33H,4-11,20-25H2,1-3H3
InChIKeyBDMFEPBHMZQHKJ-UHFFFAOYSA-N
XLogP10.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.23
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-cyano-4-nonylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate
CID 88646114
[4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-3-methylbutanoate
CID 139882455
2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate
CID 139882457
1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate
CID 139882294
[4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate
CID 19988331
1-decyl-4-(4-hydroxyphenyl)cyclohexane-1-carbonitrile
CID 14047598
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-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile
CID 142023839
1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 139882361
4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile
CID 139882493
[4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate
CID 54233464
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate?
The IUPAC name of [4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate (CID 88646115) is [4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate.
What is the SMILES notation for [4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate?
The canonical SMILES for [4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate is CCCCCCCCCCC1(C#N)CCC(c2ccc(-c3ccc(OC(=O)C(Cl)CC(C)C)cc3)cc2)CC1.
What is the InChIKey of [4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate?
The InChIKey is BDMFEPBHMZQHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClNO2/c1-4-5-6-7-8-9-10-11-22-35(26-37)23-20-31(21-24-35)29-14-12-28(13-15-29)30-16-18-32(19-17-30)39-34(38)33(36)25-27(2)3/h12-19,27,31,33H,4-11,20-25H2,1-3H3.
What are the key properties of [4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate?
[4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate has a molecular weight of 550.23 g/mol, XLogP of 10.61, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate is sourced from PubChem (CID 88646115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).