7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid

C22H17NO4 — CID 121295088

IUPAC7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid
SMILESCN(Cc1cccc2ccccc12)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C22H17NO4/c1-23(13-16-7-4-6-14-5-2-3-8-18(14)16)17-10-9-15-11-19(21(24)25)22(26)27-20(15)12-17/h2-12H,13H2,1H3,(H,24,25)
InChIKeyPATHDTCNPUQGKC-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.28
Rot. Bonds4

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

7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid (PubChem CID 121295088) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid
PubChem CID121295088
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid
SMILESCN(Cc1cccc2ccccc12)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C22H17NO4/c1-23(13-16-7-4-6-14-5-2-3-8-18(14)16)17-10-9-15-11-19(21(24)25)22(26)27-20(15)12-17/h2-12H,13H2,1H3,(H,24,25)
InChIKeyPATHDTCNPUQGKC-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-[(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-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid
CID 121295118
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide
CID 122177614
2-oxochromene-3-carboxylic acid
CID 161011590
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462
3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one
CID 86046729
7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid
CID 121297951
7-(dimethylamino)-2-oxochromene-3-carbonyl fluoride
CID 14729871
7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid
CID 89307661
4-N-methyl-4-N-(naphthalen-1-ylmethyl)benzene-1,4-diamine
CID 28894653

Frequently Asked Questions

What is the IUPAC name of 7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid (CID 121295088) is 7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid is CN(Cc1cccc2ccccc12)c1ccc2cc(C(=O)O)c(=O)oc2c1.
What is the InChIKey of 7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid?
The InChIKey is PATHDTCNPUQGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c1-23(13-16-7-4-6-14-5-2-3-8-18(14)16)17-10-9-15-11-19(21(24)25)22(26)27-20(15)12-17/h2-12H,13H2,1H3,(H,24,25).
What are the key properties of 7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid?
7-[methyl(naphthalen-1-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-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 121295088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).