2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate

C34H46ClNO3 — CID 139882457

IUPAC2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate
SMILESCCCCCCCCC1(C#N)CCC(c2ccc(-c3ccc(OCCOC(=O)C(Cl)C(C)C)cc3)cc2)CC1
InChIInChI=1S/C34H46ClNO3/c1-4-5-6-7-8-9-20-34(25-36)21-18-30(19-22-34)28-12-10-27(11-13-28)29-14-16-31(17-15-29)38-23-24-39-33(37)32(35)26(2)3/h10-17,26,30,32H,4-9,18-24H2,1-3H3
InChIKeyNUKLQIDBORTNTP-UHFFFAOYSA-N
MW552.20 g/mol
LogP9.46
Rot. Bonds15

About 2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate

2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate (PubChem CID 139882457) has the molecular formula C34H46ClNO3 and a molecular weight of 552.20 g/mol. Its IUPAC name is 2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate.

Molecular Properties

Compound Name2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate
PubChem CID139882457
Molecular FormulaC34H46ClNO3
Molecular Weight552.20 g/mol
Exact Mass551.32
IUPAC Name2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate
SMILESCCCCCCCCC1(C#N)CCC(c2ccc(-c3ccc(OCCOC(=O)C(Cl)C(C)C)cc3)cc2)CC1
InChIInChI=1S/C34H46ClNO3/c1-4-5-6-7-8-9-20-34(25-36)21-18-30(19-22-34)28-12-10-27(11-13-28)29-14-16-31(17-15-29)38-23-24-39-33(37)32(35)26(2)3/h10-17,26,30,32H,4-9,18-24H2,1-3H3
InChIKeyNUKLQIDBORTNTP-UHFFFAOYSA-N
XLogP9.46
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.20
LogP ≤ 59.46
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 2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 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

[4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-3-methylbutanoate
CID 139882455
1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate
CID 139882294
[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-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-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate
CID 19979975
1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile
CID 19980001
[4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate
CID 19988331
(4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate
CID 19819454

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate?
The IUPAC name of 2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate (CID 139882457) is 2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate.
What is the SMILES notation for 2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate?
The canonical SMILES for 2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate is CCCCCCCCC1(C#N)CCC(c2ccc(-c3ccc(OCCOC(=O)C(Cl)C(C)C)cc3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate?
The InChIKey is NUKLQIDBORTNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46ClNO3/c1-4-5-6-7-8-9-20-34(25-36)21-18-30(19-22-34)28-12-10-27(11-13-28)29-14-16-31(17-15-29)38-23-24-39-33(37)32(35)26(2)3/h10-17,26,30,32H,4-9,18-24H2,1-3H3.
What are the key properties of 2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate?
2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate has a molecular weight of 552.20 g/mol, XLogP of 9.46, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate is sourced from PubChem (CID 139882457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).