(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate

C19H19NO2 — CID 102009913

IUPAC(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
SMILESCC[C@H](C)Cc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H19NO2/c1-3-14(2)12-15-4-8-17(9-5-15)19(21)22-18-10-6-16(13-20)7-11-18/h4-11,14H,3,12H2,1-2H3/t14-/m0/s1
InChIKeyBFRBUVLKQOYVGQ-AWEZNQCLSA-N
MW293.37 g/mol
LogP4.37
Rot. Bonds5

About (4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate

(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate (PubChem CID 102009913) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
PubChem CID102009913
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
SMILESCC[C@H](C)Cc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H19NO2/c1-3-14(2)12-15-4-8-17(9-5-15)19(21)22-18-10-6-16(13-20)7-11-18/h4-11,14H,3,12H2,1-2H3/t14-/m0/s1
InChIKeyBFRBUVLKQOYVGQ-AWEZNQCLSA-N
XLogP4.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.37
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

(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
CID 91726746
[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate
CID 143049995
(4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate
CID 91726754
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
(4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 161279208
methane;4-[4-(2-methylbutyl)phenyl]benzonitrile
CID 169426211
[4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54007754
(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
(4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate
CID 132961428

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate?
The IUPAC name of (4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate (CID 102009913) is (4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate?
The canonical SMILES for (4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate is CC[C@H](C)Cc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate?
The InChIKey is BFRBUVLKQOYVGQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19NO2/c1-3-14(2)12-15-4-8-17(9-5-15)19(21)22-18-10-6-16(13-20)7-11-18/h4-11,14H,3,12H2,1-2H3/t14-/m0/s1.
What are the key properties of (4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate?
(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate has a molecular weight of 293.37 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate is sourced from PubChem (CID 102009913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).