4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid

C23H23NO6 — CID 102276209

IUPAC4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid
SMILESCCOC(=O)c1cc2cc(-c3ccc(C(=O)O)cc3)c(N(CC)CC)cc2oc1=O
InChIInChI=1S/C23H23NO6/c1-4-24(5-2)19-13-20-16(12-18(23(28)30-20)22(27)29-6-3)11-17(19)14-7-9-15(10-8-14)21(25)26/h7-13H,4-6H2,1-3H3,(H,25,26)
InChIKeyBBVBHSRJYZLTOI-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.18
Rot. Bonds7

About 4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid

4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid (PubChem CID 102276209) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid
PubChem CID102276209
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid
SMILESCCOC(=O)c1cc2cc(-c3ccc(C(=O)O)cc3)c(N(CC)CC)cc2oc1=O
InChIInChI=1S/C23H23NO6/c1-4-24(5-2)19-13-20-16(12-18(23(28)30-20)22(27)29-6-3)11-17(19)14-7-9-15(10-8-14)21(25)26/h7-13H,4-6H2,1-3H3,(H,25,26)
InChIKeyBBVBHSRJYZLTOI-UHFFFAOYSA-N
XLogP4.18
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid?
The IUPAC name of 4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid (CID 102276209) is 4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid.
What is the SMILES notation for 4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid?
The canonical SMILES for 4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid is CCOC(=O)c1cc2cc(-c3ccc(C(=O)O)cc3)c(N(CC)CC)cc2oc1=O.
What is the InChIKey of 4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid?
The InChIKey is BBVBHSRJYZLTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-4-24(5-2)19-13-20-16(12-18(23(28)30-20)22(27)29-6-3)11-17(19)14-7-9-15(10-8-14)21(25)26/h7-13H,4-6H2,1-3H3,(H,25,26).
What are the key properties of 4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid?
4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid has a molecular weight of 409.44 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid is sourced from PubChem (CID 102276209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).