(4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate

C27H27NO2 — CID 161279208

IUPAC(4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
SMILESCCC(C)Cc1ccc(-c2ccc(C(=O)Oc3cc(C)c(C#N)cc3C)cc2)cc1
InChIInChI=1S/C27H27NO2/c1-5-18(2)14-21-6-8-22(9-7-21)23-10-12-24(13-11-23)27(29)30-26-16-19(3)25(17-28)15-20(26)4/h6-13,15-16,18H,5,14H2,1-4H3
InChIKeyNVACCQSUCCMLHM-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.65
Rot. Bonds6

About (4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate

(4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate (PubChem CID 161279208) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate.

Molecular Properties

Compound Name(4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
PubChem CID161279208
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name(4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
SMILESCCC(C)Cc1ccc(-c2ccc(C(=O)Oc3cc(C)c(C#N)cc3C)cc2)cc1
InChIInChI=1S/C27H27NO2/c1-5-18(2)14-21-6-8-22(9-7-21)23-10-12-24(13-11-23)27(29)30-26-16-19(3)25(17-28)15-20(26)4/h6-13,15-16,18H,5,14H2,1-4H3
InChIKeyNVACCQSUCCMLHM-UHFFFAOYSA-N
XLogP6.65
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 54042833
(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
CID 102009913
[2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate
CID 70629070
[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate
CID 143049995
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
CID 91726746
1-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethanone
CID 97304566
[2-cyano-4-(2-methylpropyl)phenyl] 4-(4-heptylphenyl)benzoate
CID 70627749
[4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58309149
(4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate
CID 91726754
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate?
The IUPAC name of (4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate (CID 161279208) is (4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate.
What is the SMILES notation for (4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate?
The canonical SMILES for (4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate is CCC(C)Cc1ccc(-c2ccc(C(=O)Oc3cc(C)c(C#N)cc3C)cc2)cc1.
What is the InChIKey of (4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate?
The InChIKey is NVACCQSUCCMLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2/c1-5-18(2)14-21-6-8-22(9-7-21)23-10-12-24(13-11-23)27(29)30-26-16-19(3)25(17-28)15-20(26)4/h6-13,15-16,18H,5,14H2,1-4H3.
What are the key properties of (4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate?
(4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate has a molecular weight of 397.52 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate is sourced from PubChem (CID 161279208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).