7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid

C19H17NO5 — CID 121297951

IUPAC7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid
SMILESCOc1cc2cc(C(=O)O)c(=O)oc2cc1N(C)Cc1ccccc1
InChIInChI=1S/C19H17NO5/c1-20(11-12-6-4-3-5-7-12)15-10-16-13(9-17(15)24-2)8-14(18(21)22)19(23)25-16/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyYMTOHHMGCNJXCV-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.14
Rot. Bonds5

About 7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid

7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid (PubChem CID 121297951) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid
PubChem CID121297951
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid
SMILESCOc1cc2cc(C(=O)O)c(=O)oc2cc1N(C)Cc1ccccc1
InChIInChI=1S/C19H17NO5/c1-20(11-12-6-4-3-5-7-12)15-10-16-13(9-17(15)24-2)8-14(18(21)22)19(23)25-16/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyYMTOHHMGCNJXCV-UHFFFAOYSA-N
XLogP3.14
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[benzyl(methyl)amino]ethyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide
CID 71508315
7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid
CID 166609230
7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid
CID 121297944
7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide
CID 122177614
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462
phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate
CID 129041798
6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid
CID 23085549
7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid
CID 121295069
7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid
CID 121295088
2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid
CID 21235325
2-oxochromene-3-carboxylic acid
CID 161011590
7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid
CID 10259154

Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid (CID 121297951) is 7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid is COc1cc2cc(C(=O)O)c(=O)oc2cc1N(C)Cc1ccccc1.
What is the InChIKey of 7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid?
The InChIKey is YMTOHHMGCNJXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-20(11-12-6-4-3-5-7-12)15-10-16-13(9-17(15)24-2)8-14(18(21)22)19(23)25-16/h3-10H,11H2,1-2H3,(H,21,22).
What are the key properties of 7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid?
7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 121297951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).