[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate

C24H15NO2 — CID 3930528

IUPAC[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate
SMILESN#Cc1ccc(-c2ccc(OC(=O)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C24H15NO2/c25-16-17-5-7-19(8-6-17)20-11-13-23(14-12-20)27-24(26)22-10-9-18-3-1-2-4-21(18)15-22/h1-15H
InChIKeyUBVMFWBWBFYDFM-UHFFFAOYSA-N
MW349.39 g/mol
LogP5.60
Rot. Bonds3

About [4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate

[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate (PubChem CID 3930528) has the molecular formula C24H15NO2 and a molecular weight of 349.39 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate
PubChem CID3930528
Molecular FormulaC24H15NO2
Molecular Weight349.39 g/mol
Exact Mass349.11
IUPAC Name[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate
SMILESN#Cc1ccc(-c2ccc(OC(=O)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C24H15NO2/c25-16-17-5-7-19(8-6-17)20-11-13-23(14-12-20)27-24(26)22-10-9-18-3-1-2-4-21(18)15-22/h1-15H
InChIKeyUBVMFWBWBFYDFM-UHFFFAOYSA-N
XLogP5.60
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.39
LogP ≤ 55.60
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-(4-cyanophenyl)phenyl] 3-bromobenzoate
CID 4038236
phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate
CID 20724491
[4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate
CID 3949766
(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
CID 134412865
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
[4-(4-cyanophenyl)phenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4016936
(4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate
CID 58282512
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate (CID 3930528) is [4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate is N#Cc1ccc(-c2ccc(OC(=O)c3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate?
The InChIKey is UBVMFWBWBFYDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15NO2/c25-16-17-5-7-19(8-6-17)20-11-13-23(14-12-20)27-24(26)22-10-9-18-3-1-2-4-21(18)15-22/h1-15H.
What are the key properties of [4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate?
[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate is sourced from PubChem (CID 3930528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).