[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate

C24H20N4O3 — CID 135828476

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate
SMILESCCc1nc2ccccc2c(C)c1C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H20N4O3/c1-3-17-22(14(2)15-8-4-5-9-18(15)26-17)24(30)31-13-21(29)16(12-25)23-27-19-10-6-7-11-20(19)28-23/h4-11,29H,3,13H2,1-2H3,(H,27,28)/b21-16-
InChIKeyMTVBNFGTFUWOCO-PGMHBOJBSA-N
MW412.45 g/mol
LogP4.63
Rot. Bonds5

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate (PubChem CID 135828476) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate
PubChem CID135828476
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate
SMILESCCc1nc2ccccc2c(C)c1C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H20N4O3/c1-3-17-22(14(2)15-8-4-5-9-18(15)26-17)24(30)31-13-21(29)16(12-25)23-27-19-10-6-7-11-20(19)28-23/h4-11,29H,3,13H2,1-2H3,(H,27,28)/b21-16-
InChIKeyMTVBNFGTFUWOCO-PGMHBOJBSA-N
XLogP4.63
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 135765570
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate
CID 135599191
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate
CID 135466317
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3905005
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 135529189
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 135744677
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-hydroxynaphthalene-2-carboxylate
CID 135419076
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 135910831
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-oxo-1H-quinoline-2-carboxylate
CID 135596701
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 3347920
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
CID 3948705

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate (CID 135828476) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate is CCc1nc2ccccc2c(C)c1C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate?
The InChIKey is MTVBNFGTFUWOCO-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-3-17-22(14(2)15-8-4-5-9-18(15)26-17)24(30)31-13-21(29)16(12-25)23-27-19-10-6-7-11-20(19)28-23/h4-11,29H,3,13H2,1-2H3,(H,27,28)/b21-16-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 135828476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).