(4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate

C27H32ClNO5 — CID 19847106

IUPAC(4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)C(Cl)C(C)C)c(C#N)c2)cc1
InChIInChI=1S/C27H32ClNO5/c1-4-5-6-7-8-9-16-32-22-11-13-23(14-12-22)33-26(30)20-10-15-24(21(17-20)18-29)34-27(31)25(28)19(2)3/h10-15,17,19,25H,4-9,16H2,1-3H3
InChIKeyPKWDAKUZPTXADX-UHFFFAOYSA-N
MW486.01 g/mol
LogP6.69
Rot. Bonds13

About (4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate

(4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate (PubChem CID 19847106) has the molecular formula C27H32ClNO5 and a molecular weight of 486.01 g/mol. Its IUPAC name is (4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate.

Molecular Properties

Compound Name(4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate
PubChem CID19847106
Molecular FormulaC27H32ClNO5
Molecular Weight486.01 g/mol
Exact Mass485.20
IUPAC Name(4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)C(Cl)C(C)C)c(C#N)c2)cc1
InChIInChI=1S/C27H32ClNO5/c1-4-5-6-7-8-9-16-32-22-11-13-23(14-12-22)33-26(30)20-10-15-24(21(17-20)18-29)34-27(31)25(28)19(2)3/h10-15,17,19,25H,4-9,16H2,1-3H3
InChIKeyPKWDAKUZPTXADX-UHFFFAOYSA-N
XLogP6.69
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.01
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate 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-(2-chloro-3-methylbutanoyl)oxyphenyl]phenyl] 3-cyano-4-hexylbenzoate
CID 19847162
[4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate
CID 102016061
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
(4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate
CID 19846990
(4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate
CID 19847107
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
CID 122231905
(4-pentylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate
CID 19846851
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of (4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate?
The IUPAC name of (4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate (CID 19847106) is (4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate.
What is the SMILES notation for (4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate?
The canonical SMILES for (4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate is CCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)C(Cl)C(C)C)c(C#N)c2)cc1.
What is the InChIKey of (4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate?
The InChIKey is PKWDAKUZPTXADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClNO5/c1-4-5-6-7-8-9-16-32-22-11-13-23(14-12-22)33-26(30)20-10-15-24(21(17-20)18-29)34-27(31)25(28)19(2)3/h10-15,17,19,25H,4-9,16H2,1-3H3.
What are the key properties of (4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate?
(4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate has a molecular weight of 486.01 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate is sourced from PubChem (CID 19847106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).