3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid

C24H19N3O3 — CID 4518362

IUPAC3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid
SMILESCc1cc2nc(C(C#N)=Cc3ccc(-c4cc(C(=O)O)ccc4C)o3)[nH]c2cc1C
InChIInChI=1S/C24H19N3O3/c1-13-4-5-16(24(28)29)11-19(13)22-7-6-18(30-22)10-17(12-25)23-26-20-8-14(2)15(3)9-21(20)27-23/h4-11H,1-3H3,(H,26,27)(H,28,29)
InChIKeyVMTOQJQQDSAFNC-UHFFFAOYSA-N
MW397.43 g/mol
LogP5.51
Rot. Bonds4

About 3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid

3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid (PubChem CID 4518362) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid
PubChem CID4518362
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid
SMILESCc1cc2nc(C(C#N)=Cc3ccc(-c4cc(C(=O)O)ccc4C)o3)[nH]c2cc1C
InChIInChI=1S/C24H19N3O3/c1-13-4-5-16(24(28)29)11-19(13)22-7-6-18(30-22)10-17(12-25)23-26-20-8-14(2)15(3)9-21(20)27-23/h4-11H,1-3H3,(H,26,27)(H,28,29)
InChIKeyVMTOQJQQDSAFNC-UHFFFAOYSA-N
XLogP5.51
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid with MolForge

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Related Compounds

4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid
CID 3968759
3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 5286533
2-chloro-5-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid
CID 3385132
4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid
CID 3804584
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile
CID 83476110
(Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110536388
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
CID 90486045
(Z)-3-[5-(4-iodophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50886485
(Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50886032
3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 2922185
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 2967435

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid (CID 4518362) is 3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid is Cc1cc2nc(C(C#N)=Cc3ccc(-c4cc(C(=O)O)ccc4C)o3)[nH]c2cc1C.
What is the InChIKey of 3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid?
The InChIKey is VMTOQJQQDSAFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-13-4-5-16(24(28)29)11-19(13)22-7-6-18(30-22)10-17(12-25)23-26-20-8-14(2)15(3)9-21(20)27-23/h4-11H,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid?
3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid has a molecular weight of 397.43 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid is sourced from PubChem (CID 4518362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).