4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid

C23H21NO5 — CID 78626318

IUPAC4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESCCN(CC)c1ccc2cc(C(=O)C=Cc3ccc(C(=O)O)cc3)c(=O)oc2c1
InChIInChI=1S/C23H21NO5/c1-3-24(4-2)18-11-10-17-13-19(23(28)29-21(17)14-18)20(25)12-7-15-5-8-16(9-6-15)22(26)27/h5-14H,3-4H2,1-2H3,(H,26,27)
InChIKeyAQIDVAPJLWIHIQ-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.23
Rot. Bonds7

About 4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid

4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 78626318) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID78626318
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESCCN(CC)c1ccc2cc(C(=O)C=Cc3ccc(C(=O)O)cc3)c(=O)oc2c1
InChIInChI=1S/C23H21NO5/c1-3-24(4-2)18-11-10-17-13-19(23(28)29-21(17)14-18)20(25)12-7-15-5-8-16(9-6-15)22(26)27/h5-14H,3-4H2,1-2H3,(H,26,27)
InChIKeyAQIDVAPJLWIHIQ-UHFFFAOYSA-N
XLogP4.23
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one
CID 25335918
7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one
CID 158998534
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one
CID 154301300
3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one
CID 88769453
7-(diethylamino)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one
CID 101475092
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 102079905
(2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid
CID 132937563
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid (CID 78626318) is 4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid is CCN(CC)c1ccc2cc(C(=O)C=Cc3ccc(C(=O)O)cc3)c(=O)oc2c1.
What is the InChIKey of 4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is AQIDVAPJLWIHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-3-24(4-2)18-11-10-17-13-19(23(28)29-21(17)14-18)20(25)12-7-15-5-8-16(9-6-15)22(26)27/h5-14H,3-4H2,1-2H3,(H,26,27).
What are the key properties of 4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid?
4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 391.42 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 78626318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).