4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid

C17H20N2O5 — CID 3243384

IUPAC4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid
SMILESCCN(CC)c1ccc2cc(NC(=O)CCC(=O)O)c(=O)oc2c1
InChIInChI=1S/C17H20N2O5/c1-3-19(4-2)12-6-5-11-9-13(17(23)24-14(11)10-12)18-15(20)7-8-16(21)22/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeySMSLFSMAYOUFSR-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.44
Rot. Bonds7

About 4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid

4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid (PubChem CID 3243384) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid
PubChem CID3243384
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid
SMILESCCN(CC)c1ccc2cc(NC(=O)CCC(=O)O)c(=O)oc2c1
InChIInChI=1S/C17H20N2O5/c1-3-19(4-2)12-6-5-11-9-13(17(23)24-14(11)10-12)18-15(20)7-8-16(21)22/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeySMSLFSMAYOUFSR-UHFFFAOYSA-N
XLogP2.44
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023
7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
CID 146294501
12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid
CID 118604108
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid
CID 87184011
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866
7-(diethylamino)-3-(dimethylamino)chromen-2-one
CID 71412900
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
CID 135222076

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid (CID 3243384) is 4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid is CCN(CC)c1ccc2cc(NC(=O)CCC(=O)O)c(=O)oc2c1.
What is the InChIKey of 4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid?
The InChIKey is SMSLFSMAYOUFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-3-19(4-2)12-6-5-11-9-13(17(23)24-14(11)10-12)18-15(20)7-8-16(21)22/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid?
4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 332.36 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 3243384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).