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

C22H15N3O4 — CID 135423294

IUPAC5-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid
SMILESCc1ccc2nc(/C(C#N)=C/c3ccc(-c4ccc(O)c(C(=O)O)c4)o3)[nH]c2c1
InChIInChI=1S/C22H15N3O4/c1-12-2-5-17-18(8-12)25-21(24-17)14(11-23)9-15-4-7-20(29-15)13-3-6-19(26)16(10-13)22(27)28/h2-10,26H,1H3,(H,24,25)(H,27,28)/b14-9+
InChIKeyYDVNJBSLEARQPA-NTEUORMPSA-N
MW385.38 g/mol
LogP4.60
Rot. Bonds4

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

5-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid (PubChem CID 135423294) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 5-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid
PubChem CID135423294
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name5-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid
SMILESCc1ccc2nc(/C(C#N)=C/c3ccc(-c4ccc(O)c(C(=O)O)c4)o3)[nH]c2c1
InChIInChI=1S/C22H15N3O4/c1-12-2-5-17-18(8-12)25-21(24-17)14(11-23)9-15-4-7-20(29-15)13-3-6-19(26)16(10-13)22(27)28/h2-10,26H,1H3,(H,24,25)(H,27,28)/b14-9+
InChIKeyYDVNJBSLEARQPA-NTEUORMPSA-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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid (CID 135423294) is 5-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid is Cc1ccc2nc(/C(C#N)=C/c3ccc(-c4ccc(O)c(C(=O)O)c4)o3)[nH]c2c1.
What is the InChIKey of 5-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid?
The InChIKey is YDVNJBSLEARQPA-NTEUORMPSA-N. The full InChI is InChI=1S/C22H15N3O4/c1-12-2-5-17-18(8-12)25-21(24-17)14(11-23)9-15-4-7-20(29-15)13-3-6-19(26)16(10-13)22(27)28/h2-10,26H,1H3,(H,24,25)(H,27,28)/b14-9+.
What are the key properties of 5-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid?
5-[5-[(E)-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 5-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 135423294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).