4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid

C22H15N3O4 — CID 3804584

IUPAC4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid
SMILESCc1ccc2nc(C(C#N)=Cc3ccc(-c4ccc(C(=O)O)c(O)c4)o3)[nH]c2c1
InChIInChI=1S/C22H15N3O4/c1-12-2-6-17-18(8-12)25-21(24-17)14(11-23)9-15-4-7-20(29-15)13-3-5-16(22(27)28)19(26)10-13/h2-10,26H,1H3,(H,24,25)(H,27,28)
InChIKeyLWUXXKKQRJNNTG-UHFFFAOYSA-N
MW385.38 g/mol
LogP4.60
Rot. Bonds4

About 4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid

4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid (PubChem CID 3804584) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid
PubChem CID3804584
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid
SMILESCc1ccc2nc(C(C#N)=Cc3ccc(-c4ccc(C(=O)O)c(O)c4)o3)[nH]c2c1
InChIInChI=1S/C22H15N3O4/c1-12-2-6-17-18(8-12)25-21(24-17)14(11-23)9-15-4-7-20(29-15)13-3-5-16(22(27)28)19(26)10-13/h2-10,26H,1H3,(H,24,25)(H,27,28)
InChIKeyLWUXXKKQRJNNTG-UHFFFAOYSA-N
XLogP4.60
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_F(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-5-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid
CID 3385132
(Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50886032
(Z)-3-[5-(4-iodophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50886485
(Z)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50884479
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-(6-methyl-1H-benzimidazol-2-yl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile
CID 3150859
2-(7-methyl-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 135413284
3-[5-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-4-methylbenzoic acid
CID 4518362
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile
CID 6045594
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enenitrile
CID 2869837
(E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135581319

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid (CID 3804584) is 4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid is Cc1ccc2nc(C(C#N)=Cc3ccc(-c4ccc(C(=O)O)c(O)c4)o3)[nH]c2c1.
What is the InChIKey of 4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid?
The InChIKey is LWUXXKKQRJNNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4/c1-12-2-6-17-18(8-12)25-21(24-17)14(11-23)9-15-4-7-20(29-15)13-3-5-16(22(27)28)19(26)10-13/h2-10,26H,1H3,(H,24,25)(H,27,28).
What are the key properties of 4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid?
4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid has a molecular weight of 385.38 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 3804584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).