7-(4-amino-3-methylphenoxy)-2-oxochromene-3-carboxylic acid

C17H13NO5 — CID 14647753

IUPAC7-(4-amino-3-methylphenoxy)-2-oxochromene-3-carboxylic acid
SMILESCc1cc(Oc2ccc3cc(C(=O)O)c(=O)oc3c2)ccc1N
InChIInChI=1S/C17H13NO5/c1-9-6-11(4-5-14(9)18)22-12-3-2-10-7-13(16(19)20)17(21)23-15(10)8-12/h2-8H,18H2,1H3,(H,19,20)
InChIKeyNVVHBMKYGFEEOA-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.17
Rot. Bonds3

About 7-(4-amino-3-methylphenoxy)-2-oxochromene-3-carboxylic acid

7-(4-amino-3-methylphenoxy)-2-oxochromene-3-carboxylic acid (PubChem CID 14647753) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 7-(4-amino-3-methylphenoxy)-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-(4-amino-3-methylphenoxy)-2-oxochromene-3-carboxylic acid
PubChem CID14647753
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name7-(4-amino-3-methylphenoxy)-2-oxochromene-3-carboxylic acid
SMILESCc1cc(Oc2ccc3cc(C(=O)O)c(=O)oc3c2)ccc1N
InChIInChI=1S/C17H13NO5/c1-9-6-11(4-5-14(9)18)22-12-3-2-10-7-13(16(19)20)17(21)23-15(10)8-12/h2-8H,18H2,1H3,(H,19,20)
InChIKeyNVVHBMKYGFEEOA-UHFFFAOYSA-N
XLogP3.17
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid
CID 22134873
2-amino-5-(4-bromo-3-methylphenoxy)benzoic acid
CID 83134573
7-cyclobutyloxy-2-oxochromene-3-carboxylic acid
CID 166609266
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
2-amino-5-(4-chloro-3-methylphenoxy)benzoic acid
CID 60986913
(3-acetyl-2-oxochromen-7-yl) acetate
CID 3905048
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
4-[7-(4-amino-3-methylphenoxy)naphthalen-2-yl]oxy-2-methylaniline
CID 139654231
7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid
CID 170530389
methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate
CID 63423501
ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate
CID 91733252
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462

Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-3-methylphenoxy)-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-(4-amino-3-methylphenoxy)-2-oxochromene-3-carboxylic acid (CID 14647753) is 7-(4-amino-3-methylphenoxy)-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-(4-amino-3-methylphenoxy)-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-(4-amino-3-methylphenoxy)-2-oxochromene-3-carboxylic acid is Cc1cc(Oc2ccc3cc(C(=O)O)c(=O)oc3c2)ccc1N.
What is the InChIKey of 7-(4-amino-3-methylphenoxy)-2-oxochromene-3-carboxylic acid?
The InChIKey is NVVHBMKYGFEEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-9-6-11(4-5-14(9)18)22-12-3-2-10-7-13(16(19)20)17(21)23-15(10)8-12/h2-8H,18H2,1H3,(H,19,20).
What are the key properties of 7-(4-amino-3-methylphenoxy)-2-oxochromene-3-carboxylic acid?
7-(4-amino-3-methylphenoxy)-2-oxochromene-3-carboxylic acid has a molecular weight of 311.29 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-3-methylphenoxy)-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 14647753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).