[4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate

C24H19N3O3 — CID 16590895

IUPAC[4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
SMILESCn1c(=O)n(CCC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c2ccccc21
InChIInChI=1S/C24H19N3O3/c1-26-21-4-2-3-5-22(21)27(24(26)29)15-14-23(28)30-20-12-10-19(11-13-20)18-8-6-17(16-25)7-9-18/h2-13H,14-15H2,1H3
InChIKeyDCBFHTAKCOJNOB-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.87
Rot. Bonds5

About [4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate

[4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate (PubChem CID 16590895) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
PubChem CID16590895
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name[4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
SMILESCn1c(=O)n(CCC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c2ccccc21
InChIInChI=1S/C24H19N3O3/c1-26-21-4-2-3-5-22(21)27(24(26)29)15-14-23(28)30-20-12-10-19(11-13-20)18-8-6-17(16-25)7-9-18/h2-13H,14-15H2,1H3
InChIKeyDCBFHTAKCOJNOB-UHFFFAOYSA-N
XLogP3.87
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate
CID 139812443
[4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 26288748
[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
CID 3875588
[4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8961360
[4-(4-cyanophenyl)phenyl] 2-(4-oxoquinolin-1-yl)acetate
CID 60585714
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate
CID 27283261
(4-cyanophenyl) 4-bromobutanoate
CID 532372
4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate
CID 102484228
(4-cyanophenyl) propanoate
CID 643285
(4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 41171491
[4-(4-cyanophenyl)phenyl] 2-(4-ethoxyphenoxy)acetate
CID 4222030
[4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate
CID 21393231

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate (CID 16590895) is [4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate is Cn1c(=O)n(CCC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c2ccccc21.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate?
The InChIKey is DCBFHTAKCOJNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-26-21-4-2-3-5-22(21)27(24(26)29)15-14-23(28)30-20-12-10-19(11-13-20)18-8-6-17(16-25)7-9-18/h2-13H,14-15H2,1H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate?
[4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate has a molecular weight of 397.43 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate is sourced from PubChem (CID 16590895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).