7-(diethylamino)-2-oxochromene-3-carboxylic acid

C28H30N2O8 — CID 87060588

IUPAC7-(diethylamino)-2-oxochromene-3-carboxylic acid
SMILESCCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1.CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIInChI=1S/2C14H15NO4/c2*1-3-15(4-2)10-6-5-9-7-11(13(16)17)14(18)19-12(9)8-10/h2*5-8H,3-4H2,1-2H3,(H,16,17)
InChIKeyOVYDSPUXFKBBHG-UHFFFAOYSA-N
MW522.55 g/mol
LogP4.67
Rot. Bonds8

About 7-(diethylamino)-2-oxochromene-3-carboxylic acid

7-(diethylamino)-2-oxochromene-3-carboxylic acid (PubChem CID 87060588) has the molecular formula C28H30N2O8 and a molecular weight of 522.55 g/mol. Its IUPAC name is 7-(diethylamino)-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-(diethylamino)-2-oxochromene-3-carboxylic acid
PubChem CID87060588
Molecular FormulaC28H30N2O8
Molecular Weight522.55 g/mol
Exact Mass522.20
IUPAC Name7-(diethylamino)-2-oxochromene-3-carboxylic acid
SMILESCCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1.CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIInChI=1S/2C14H15NO4/c2*1-3-15(4-2)10-6-5-9-7-11(13(16)17)14(18)19-12(9)8-10/h2*5-8H,3-4H2,1-2H3,(H,16,17)
InChIKeyOVYDSPUXFKBBHG-UHFFFAOYSA-N
XLogP4.67
TPSA141.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid
CID 78626318
deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide
CID 162027729
7-(diethylamino)-N-(2-methoxyethyl)-N-methyl-2-oxochromene-3-carboxamide
CID 54453751
7-(diethylamino)-3-(imidazole-1-carbonyl)chromen-2-one
CID 5083976
12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid
CID 118604108
3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one
CID 88769453
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
7-(diethylamino)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one
CID 101475092
N-[(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]benzamide
CID 5452614

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-(diethylamino)-2-oxochromene-3-carboxylic acid (CID 87060588) is 7-(diethylamino)-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-(diethylamino)-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-(diethylamino)-2-oxochromene-3-carboxylic acid is CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1.CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-2-oxochromene-3-carboxylic acid?
The InChIKey is OVYDSPUXFKBBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H15NO4/c2*1-3-15(4-2)10-6-5-9-7-11(13(16)17)14(18)19-12(9)8-10/h2*5-8H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 7-(diethylamino)-2-oxochromene-3-carboxylic acid?
7-(diethylamino)-2-oxochromene-3-carboxylic acid has a molecular weight of 522.55 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 87060588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).