7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid

C19H15N3O4 — CID 121295118

IUPAC7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid
SMILESCN(Cc1cccc2[nH]cnc12)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C19H15N3O4/c1-22(9-12-3-2-4-15-17(12)21-10-20-15)13-6-5-11-7-14(18(23)24)19(25)26-16(11)8-13/h2-8,10H,9H2,1H3,(H,20,21)(H,23,24)
InChIKeyFEVFUKYHXTYGBN-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.00
Rot. Bonds4

About 7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid

7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid (PubChem CID 121295118) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid
PubChem CID121295118
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid
SMILESCN(Cc1cccc2[nH]cnc12)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C19H15N3O4/c1-22(9-12-3-2-4-15-17(12)21-10-20-15)13-6-5-11-7-14(18(23)24)19(25)26-16(11)8-13/h2-8,10H,9H2,1H3,(H,20,21)(H,23,24)
InChIKeyFEVFUKYHXTYGBN-UHFFFAOYSA-N
XLogP3.00
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid
CID 121295088
7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid
CID 121295069
7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid
CID 121297944
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide
CID 122177614
1H-benzimidazole-4-carboxylic acid
CID 2771758
3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one
CID 86046729
7-(dimethylamino)-2-oxochromene-3-carbonyl fluoride
CID 14729871
2-oxochromene-3-carboxylic acid
CID 161011590
7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid
CID 89307661
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid
CID 121297951

Frequently Asked Questions

What is the IUPAC name of 7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid (CID 121295118) is 7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid is CN(Cc1cccc2[nH]cnc12)c1ccc2cc(C(=O)O)c(=O)oc2c1.
What is the InChIKey of 7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid?
The InChIKey is FEVFUKYHXTYGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-22(9-12-3-2-4-15-17(12)21-10-20-15)13-6-5-11-7-14(18(23)24)19(25)26-16(11)8-13/h2-8,10H,9H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid?
7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid has a molecular weight of 349.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 121295118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).