7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxo-5,6-dihydrochromene-3-carboxylic acid

C22H19NO4 — CID 144753630

IUPAC7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxo-5,6-dihydrochromene-3-carboxylic acid
SMILESCN(Cc1ccc2ccccc2c1)C1=Cc2oc(=O)c(C(=O)O)cc2CC1
InChIInChI=1S/C22H19NO4/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/h2-7,10-12H,8-9,13H2,1H3,(H,24,25)
InChIKeyJWYLBCWWQCLFHK-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.91
Rot. Bonds4

About 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxo-5,6-dihydrochromene-3-carboxylic acid

7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxo-5,6-dihydrochromene-3-carboxylic acid (PubChem CID 144753630) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxo-5,6-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxo-5,6-dihydrochromene-3-carboxylic acid
PubChem CID144753630
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxo-5,6-dihydrochromene-3-carboxylic acid
SMILESCN(Cc1ccc2ccccc2c1)C1=Cc2oc(=O)c(C(=O)O)cc2CC1
InChIInChI=1S/C22H19NO4/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/h2-7,10-12H,8-9,13H2,1H3,(H,24,25)
InChIKeyJWYLBCWWQCLFHK-UHFFFAOYSA-N
XLogP3.91
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxo-5,6-dihydrochromene-3-carboxylic acid?
The IUPAC name of 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxo-5,6-dihydrochromene-3-carboxylic acid (CID 144753630) is 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxo-5,6-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxo-5,6-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxo-5,6-dihydrochromene-3-carboxylic acid is CN(Cc1ccc2ccccc2c1)C1=Cc2oc(=O)c(C(=O)O)cc2CC1.
What is the InChIKey of 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxo-5,6-dihydrochromene-3-carboxylic acid?
The InChIKey is JWYLBCWWQCLFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/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/h2-7,10-12H,8-9,13H2,1H3,(H,24,25).
What are the key properties of 7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxo-5,6-dihydrochromene-3-carboxylic acid?
7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxo-5,6-dihydrochromene-3-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 3.91, 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-oxo-5,6-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 144753630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).