(2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate

C34H41NO2 — CID 54042833

IUPAC(2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
SMILESCCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(CC(C)CC)cc3)cc2)c(C#N)c1
InChIInChI=1S/C34H41NO2/c1-4-6-7-8-9-10-11-12-27-15-22-33(32(24-27)25-35)37-34(36)31-20-18-30(19-21-31)29-16-13-28(14-17-29)23-26(3)5-2/h13-22,24,26H,4-12,23H2,1-3H3
InChIKeyLNNUAJMWJGZUIU-UHFFFAOYSA-N
MW495.71 g/mol
LogP9.33
Rot. Bonds14

About (2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate

(2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate (PubChem CID 54042833) has the molecular formula C34H41NO2 and a molecular weight of 495.71 g/mol. Its IUPAC name is (2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate.

Molecular Properties

Compound Name(2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
PubChem CID54042833
Molecular FormulaC34H41NO2
Molecular Weight495.71 g/mol
Exact Mass495.31
IUPAC Name(2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
SMILESCCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(CC(C)CC)cc3)cc2)c(C#N)c1
InChIInChI=1S/C34H41NO2/c1-4-6-7-8-9-10-11-12-27-15-22-33(32(24-27)25-35)37-34(36)31-20-18-30(19-21-31)29-16-13-28(14-17-29)23-26(3)5-2/h13-22,24,26H,4-12,23H2,1-3H3
InChIKeyLNNUAJMWJGZUIU-UHFFFAOYSA-N
XLogP9.33
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate
CID 70629070
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
[2-cyano-4-(2-methylpropyl)phenyl] 4-(4-heptylphenyl)benzoate
CID 70627749
(2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54281207
(2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54011730
(4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 161279208
(4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate
CID 14474366
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
(2-cyanophenyl) 4-heptylbenzoate
CID 70614006
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate?
The IUPAC name of (2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate (CID 54042833) is (2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate.
What is the SMILES notation for (2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate?
The canonical SMILES for (2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate is CCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(CC(C)CC)cc3)cc2)c(C#N)c1.
What is the InChIKey of (2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate?
The InChIKey is LNNUAJMWJGZUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO2/c1-4-6-7-8-9-10-11-12-27-15-22-33(32(24-27)25-35)37-34(36)31-20-18-30(19-21-31)29-16-13-28(14-17-29)23-26(3)5-2/h13-22,24,26H,4-12,23H2,1-3H3.
What are the key properties of (2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate?
(2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate has a molecular weight of 495.71 g/mol, XLogP of 9.33, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate is sourced from PubChem (CID 54042833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).