(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C25H24N2O6 — CID 55327051

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OCc3cc(=O)oc4cc(NC(C)=O)ccc34)CC2=O)cc1
InChIInChI=1S/C25H24N2O6/c1-3-16-4-7-20(8-5-16)27-13-17(10-23(27)29)25(31)32-14-18-11-24(30)33-22-12-19(26-15(2)28)6-9-21(18)22/h4-9,11-12,17H,3,10,13-14H2,1-2H3,(H,26,28)
InChIKeyRUKMLDNDEDFGGQ-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.41
Rot. Bonds6

About (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 55327051) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID55327051
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OCc3cc(=O)oc4cc(NC(C)=O)ccc34)CC2=O)cc1
InChIInChI=1S/C25H24N2O6/c1-3-16-4-7-20(8-5-16)27-13-17(10-23(27)29)25(31)32-14-18-11-24(30)33-22-12-19(26-15(2)28)6-9-21(18)22/h4-9,11-12,17H,3,10,13-14H2,1-2H3,(H,26,28)
InChIKeyRUKMLDNDEDFGGQ-UHFFFAOYSA-N
XLogP3.41
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.41
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

(7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524471
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 25445738
N-[(4-acetamidophenyl)methyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18153844
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2397510
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3997392
[2-(methylamino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524633
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 4781177
[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 15998965
(7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate
CID 94962223
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524613
[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3152277

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 55327051) is (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(N2CC(C(=O)OCc3cc(=O)oc4cc(NC(C)=O)ccc34)CC2=O)cc1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is RUKMLDNDEDFGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-3-16-4-7-20(8-5-16)27-13-17(10-23(27)29)25(31)32-14-18-11-24(30)33-22-12-19(26-15(2)28)6-9-21(18)22/h4-9,11-12,17H,3,10,13-14H2,1-2H3,(H,26,28).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 55327051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).