(3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate

C24H20ClNO3 — CID 57036444

IUPAC(3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate
SMILESCCCCc1cc(O)ccc1-c1ccc(C(=O)Oc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C24H20ClNO3/c1-2-3-4-18-13-20(27)10-12-22(18)16-5-7-17(8-6-16)24(28)29-21-11-9-19(15-26)23(25)14-21/h5-14,27H,2-4H2,1H3
InChIKeyVFJAVYLBMZVHSW-UHFFFAOYSA-N
MW405.88 g/mol
LogP6.15
Rot. Bonds6

About (3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate

(3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate (PubChem CID 57036444) has the molecular formula C24H20ClNO3 and a molecular weight of 405.88 g/mol. Its IUPAC name is (3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Name(3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate
PubChem CID57036444
Molecular FormulaC24H20ClNO3
Molecular Weight405.88 g/mol
Exact Mass405.11
IUPAC Name(3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate
SMILESCCCCc1cc(O)ccc1-c1ccc(C(=O)Oc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C24H20ClNO3/c1-2-3-4-18-13-20(27)10-12-22(18)16-5-7-17(8-6-16)24(28)29-21-11-9-19(15-26)23(25)14-21/h5-14,27H,2-4H2,1H3
InChIKeyVFJAVYLBMZVHSW-UHFFFAOYSA-N
XLogP6.15
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.88
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate?
The IUPAC name of (3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate (CID 57036444) is (3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate.
What is the SMILES notation for (3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate?
The canonical SMILES for (3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate is CCCCc1cc(O)ccc1-c1ccc(C(=O)Oc2ccc(C#N)c(Cl)c2)cc1.
What is the InChIKey of (3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate?
The InChIKey is VFJAVYLBMZVHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO3/c1-2-3-4-18-13-20(27)10-12-22(18)16-5-7-17(8-6-16)24(28)29-21-11-9-19(15-26)23(25)14-21/h5-14,27H,2-4H2,1H3.
What are the key properties of (3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate?
(3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate has a molecular weight of 405.88 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-cyanophenyl) 4-(2-butyl-4-hydroxyphenyl)benzoate is sourced from PubChem (CID 57036444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).