7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid

C22H17NO4 — CID 121297944

IUPAC7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid
SMILESCN(Cc1ccc2ccccc2c1)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C22H17NO4/c1-23(13-14-6-7-15-4-2-3-5-16(15)10-14)18-9-8-17-11-19(21(24)25)22(26)27-20(17)12-18/h2-12H,13H2,1H3,(H,24,25)
InChIKeyCPDOIKUGHCMEQE-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.28
Rot. Bonds4

About 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid

7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid (PubChem CID 121297944) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid
PubChem CID121297944
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid
SMILESCN(Cc1ccc2ccccc2c1)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C22H17NO4/c1-23(13-14-6-7-15-4-2-3-5-16(15)10-14)18-9-8-17-11-19(21(24)25)22(26)27-20(17)12-18/h2-12H,13H2,1H3,(H,24,25)
InChIKeyCPDOIKUGHCMEQE-UHFFFAOYSA-N
XLogP4.28
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
N-methyl-N-(naphthalen-2-ylmethyl)-2-oxochromene-3-carboxamide
CID 18115026
7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide
CID 122177614
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid
CID 121295118
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462
2-oxochromene-3-carboxylic acid
CID 161011590
7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid
CID 89307661
7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid
CID 121297951
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide
CID 9482674
3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one
CID 86046729

Frequently Asked Questions

What is the IUPAC name of 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid (CID 121297944) is 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid is CN(Cc1ccc2ccccc2c1)c1ccc2cc(C(=O)O)c(=O)oc2c1.
What is the InChIKey of 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid?
The InChIKey is CPDOIKUGHCMEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c1-23(13-14-6-7-15-4-2-3-5-16(15)10-14)18-9-8-17-11-19(21(24)25)22(26)27-20(17)12-18/h2-12H,13H2,1H3,(H,24,25).
What are the key properties of 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid?
7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 121297944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).