[4-(2-chloro-3-methylbutanoyl)oxyphenyl] 4-cyano-4-(2-methylbutyl)cyclohexane-1-carboxylate

C24H32ClNO4 — CID 19988320

IUPAC[4-(2-chloro-3-methylbutanoyl)oxyphenyl] 4-cyano-4-(2-methylbutyl)cyclohexane-1-carboxylate
SMILESCCC(C)CC1(C#N)CCC(C(=O)Oc2ccc(OC(=O)C(Cl)C(C)C)cc2)CC1
InChIInChI=1S/C24H32ClNO4/c1-5-17(4)14-24(15-26)12-10-18(11-13-24)22(27)29-19-6-8-20(9-7-19)30-23(28)21(25)16(2)3/h6-9,16-18,21H,5,10-14H2,1-4H3
InChIKeyOMPPJYVPKJDHMY-UHFFFAOYSA-N
MW433.98 g/mol
LogP5.90
Rot. Bonds8

About [4-(2-chloro-3-methylbutanoyl)oxyphenyl] 4-cyano-4-(2-methylbutyl)cyclohexane-1-carboxylate

[4-(2-chloro-3-methylbutanoyl)oxyphenyl] 4-cyano-4-(2-methylbutyl)cyclohexane-1-carboxylate (PubChem CID 19988320) has the molecular formula C24H32ClNO4 and a molecular weight of 433.98 g/mol. Its IUPAC name is [4-(2-chloro-3-methylbutanoyl)oxyphenyl] 4-cyano-4-(2-methylbutyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(2-chloro-3-methylbutanoyl)oxyphenyl] 4-cyano-4-(2-methylbutyl)cyclohexane-1-carboxylate
PubChem CID19988320
Molecular FormulaC24H32ClNO4
Molecular Weight433.98 g/mol
Exact Mass433.20
IUPAC Name[4-(2-chloro-3-methylbutanoyl)oxyphenyl] 4-cyano-4-(2-methylbutyl)cyclohexane-1-carboxylate
SMILESCCC(C)CC1(C#N)CCC(C(=O)Oc2ccc(OC(=O)C(Cl)C(C)C)cc2)CC1
InChIInChI=1S/C24H32ClNO4/c1-5-17(4)14-24(15-26)12-10-18(11-13-24)22(27)29-19-6-8-20(9-7-19)30-23(28)21(25)16(2)3/h6-9,16-18,21H,5,10-14H2,1-4H3
InChIKeyOMPPJYVPKJDHMY-UHFFFAOYSA-N
XLogP5.90
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-decylcyclohexyl)phenyl]phenyl] 2-chloro-3-methylbutanoate
CID 139882455
[4-[4-cyano-4-(3,7-dimethyloctyl)cyclohexyl]phenyl] 2-chloro-3-methylbutanoate
CID 19988331
(4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate
CID 19819460
(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819358
4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19979900
[4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644589
[4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
CID 18644538
[4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
CID 18644585
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644572
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

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-3-methylbutanoyl)oxyphenyl] 4-cyano-4-(2-methylbutyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(2-chloro-3-methylbutanoyl)oxyphenyl] 4-cyano-4-(2-methylbutyl)cyclohexane-1-carboxylate (CID 19988320) is [4-(2-chloro-3-methylbutanoyl)oxyphenyl] 4-cyano-4-(2-methylbutyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(2-chloro-3-methylbutanoyl)oxyphenyl] 4-cyano-4-(2-methylbutyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(2-chloro-3-methylbutanoyl)oxyphenyl] 4-cyano-4-(2-methylbutyl)cyclohexane-1-carboxylate is CCC(C)CC1(C#N)CCC(C(=O)Oc2ccc(OC(=O)C(Cl)C(C)C)cc2)CC1.
What is the InChIKey of [4-(2-chloro-3-methylbutanoyl)oxyphenyl] 4-cyano-4-(2-methylbutyl)cyclohexane-1-carboxylate?
The InChIKey is OMPPJYVPKJDHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClNO4/c1-5-17(4)14-24(15-26)12-10-18(11-13-24)22(27)29-19-6-8-20(9-7-19)30-23(28)21(25)16(2)3/h6-9,16-18,21H,5,10-14H2,1-4H3.
What are the key properties of [4-(2-chloro-3-methylbutanoyl)oxyphenyl] 4-cyano-4-(2-methylbutyl)cyclohexane-1-carboxylate?
[4-(2-chloro-3-methylbutanoyl)oxyphenyl] 4-cyano-4-(2-methylbutyl)cyclohexane-1-carboxylate has a molecular weight of 433.98 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-3-methylbutanoyl)oxyphenyl] 4-cyano-4-(2-methylbutyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19988320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).