[4-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]phenyl] 3-cyano-4-hexylbenzoate

C31H32ClNO4 — CID 19847162

IUPAC[4-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]phenyl] 3-cyano-4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)C(Cl)C(C)C)cc3)cc2)cc1C#N
InChIInChI=1S/C31H32ClNO4/c1-4-5-6-7-8-22-9-10-25(19-26(22)20-33)30(34)36-27-15-11-23(12-16-27)24-13-17-28(18-14-24)37-31(35)29(32)21(2)3/h9-19,21,29H,4-8H2,1-3H3
InChIKeyWCXAFGBAYWIHJE-UHFFFAOYSA-N
MW518.05 g/mol
LogP7.74
Rot. Bonds11

About [4-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]phenyl] 3-cyano-4-hexylbenzoate

[4-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]phenyl] 3-cyano-4-hexylbenzoate (PubChem CID 19847162) has the molecular formula C31H32ClNO4 and a molecular weight of 518.05 g/mol. Its IUPAC name is [4-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]phenyl] 3-cyano-4-hexylbenzoate.

Molecular Properties

Compound Name[4-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]phenyl] 3-cyano-4-hexylbenzoate
PubChem CID19847162
Molecular FormulaC31H32ClNO4
Molecular Weight518.05 g/mol
Exact Mass517.20
IUPAC Name[4-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]phenyl] 3-cyano-4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)C(Cl)C(C)C)cc3)cc2)cc1C#N
InChIInChI=1S/C31H32ClNO4/c1-4-5-6-7-8-22-9-10-25(19-26(22)20-33)30(34)36-27-15-11-23(12-16-27)24-13-17-28(18-14-24)37-31(35)29(32)21(2)3/h9-19,21,29H,4-8H2,1-3H3
InChIKeyWCXAFGBAYWIHJE-UHFFFAOYSA-N
XLogP7.74
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.05
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate
CID 19847106
(4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate
CID 19846915
[4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21247010
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate
CID 21247058
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21246904
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate
CID 19844473
(4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate
CID 19846990
[4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate
CID 102016061
(4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate
CID 19847107
(4-pentylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate
CID 19846851
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate
CID 19847016
[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 139882355

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]phenyl] 3-cyano-4-hexylbenzoate?
The IUPAC name of [4-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]phenyl] 3-cyano-4-hexylbenzoate (CID 19847162) is [4-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]phenyl] 3-cyano-4-hexylbenzoate.
What is the SMILES notation for [4-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]phenyl] 3-cyano-4-hexylbenzoate?
The canonical SMILES for [4-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]phenyl] 3-cyano-4-hexylbenzoate is CCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)C(Cl)C(C)C)cc3)cc2)cc1C#N.
What is the InChIKey of [4-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]phenyl] 3-cyano-4-hexylbenzoate?
The InChIKey is WCXAFGBAYWIHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClNO4/c1-4-5-6-7-8-22-9-10-25(19-26(22)20-33)30(34)36-27-15-11-23(12-16-27)24-13-17-28(18-14-24)37-31(35)29(32)21(2)3/h9-19,21,29H,4-8H2,1-3H3.
What are the key properties of [4-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]phenyl] 3-cyano-4-hexylbenzoate?
[4-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]phenyl] 3-cyano-4-hexylbenzoate has a molecular weight of 518.05 g/mol, XLogP of 7.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]phenyl] 3-cyano-4-hexylbenzoate is sourced from PubChem (CID 19847162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).