[2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate

C25H17NO6 — CID 2365630

IUPAC[2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C25H17NO6/c27-22(15-31-24(29)19-14-17-10-4-7-13-21(17)32-25(19)30)26-20-12-6-5-11-18(20)23(28)16-8-2-1-3-9-16/h1-14H,15H2,(H,26,27)
InChIKeyAMKQILKOPLTQRH-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.82
Rot. Bonds6

About [2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 2365630) has the molecular formula C25H17NO6 and a molecular weight of 427.41 g/mol. Its IUPAC name is [2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID2365630
Molecular FormulaC25H17NO6
Molecular Weight427.41 g/mol
Exact Mass427.11
IUPAC Name[2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C25H17NO6/c27-22(15-31-24(29)19-14-17-10-4-7-13-21(17)32-25(19)30)26-20-12-6-5-11-18(20)23(28)16-8-2-1-3-9-16/h1-14H,15H2,(H,26,27)
InChIKeyAMKQILKOPLTQRH-UHFFFAOYSA-N
XLogP3.82
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2353597
[2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3978128
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2476379
[2-(2-benzoylanilino)-2-oxoethyl] 2-aminobenzoate
CID 5155011
[2-(2-benzoylanilino)-2-oxoethyl] 2-bromobenzoate
CID 4664729
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
[2-(3-methoxyanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785630
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785481
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290384
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-oxochromene-3-carboxylate
CID 7785472
[2-(2-benzoylanilino)-2-oxoethyl] 4-methylbenzoate
CID 7695978

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 2365630) is [2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate is O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is AMKQILKOPLTQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO6/c27-22(15-31-24(29)19-14-17-10-4-7-13-21(17)32-25(19)30)26-20-12-6-5-11-18(20)23(28)16-8-2-1-3-9-16/h1-14H,15H2,(H,26,27).
What are the key properties of [2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 427.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2365630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).