4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid

C21H19NO5 — CID 23510542

IUPAC4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(C(=O)O)cc3)c(=O)oc2c1
InChIInChI=1S/C21H19NO5/c1-3-22(4-2)16-10-9-15-11-17(21(26)27-18(15)12-16)19(23)13-5-7-14(8-6-13)20(24)25/h5-12H,3-4H2,1-2H3,(H,24,25)
InChIKeyITRWMFQLRDXUKF-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.57
Rot. Bonds6

About 4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid

4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid (PubChem CID 23510542) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
PubChem CID23510542
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(C(=O)O)cc3)c(=O)oc2c1
InChIInChI=1S/C21H19NO5/c1-3-22(4-2)16-10-9-15-11-17(21(26)27-18(15)12-16)19(23)13-5-7-14(8-6-13)20(24)25/h5-12H,3-4H2,1-2H3,(H,24,25)
InChIKeyITRWMFQLRDXUKF-UHFFFAOYSA-N
XLogP3.57
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
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
4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid
CID 78626318
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one
CID 166512537
N-[(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]benzamide
CID 5452614
7-(diethylamino)-N-(2-methoxyethyl)-N-methyl-2-oxochromene-3-carboxamide
CID 54453751
7-(diethylamino)-3-(imidazole-1-carbonyl)chromen-2-one
CID 5083976
7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide
CID 3231416
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

Frequently Asked Questions

What is the IUPAC name of 4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid?
The IUPAC name of 4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid (CID 23510542) is 4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid.
What is the SMILES notation for 4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid?
The canonical SMILES for 4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid is CCN(CC)c1ccc2cc(C(=O)c3ccc(C(=O)O)cc3)c(=O)oc2c1.
What is the InChIKey of 4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid?
The InChIKey is ITRWMFQLRDXUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-3-22(4-2)16-10-9-15-11-17(21(26)27-18(15)12-16)19(23)13-5-7-14(8-6-13)20(24)25/h5-12H,3-4H2,1-2H3,(H,24,25).
What are the key properties of 4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid?
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid has a molecular weight of 365.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid is sourced from PubChem (CID 23510542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).