(7-hydroxy-2-oxochromen-4-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C26H27NO7 — CID 42918529

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCN1C(=O)CC(C(=O)OCc2cc(=O)oc3cc(O)ccc23)C1c1ccc(OC)cc1
InChIInChI=1S/C26H27NO7/c1-3-4-11-27-23(29)14-21(25(27)16-5-8-19(32-2)9-6-16)26(31)33-15-17-12-24(30)34-22-13-18(28)7-10-20(17)22/h5-10,12-13,21,25,28H,3-4,11,14-15H2,1-2H3
InChIKeyCREGNHKHFVWZDL-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.94
Rot. Bonds8

About (7-hydroxy-2-oxochromen-4-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

(7-hydroxy-2-oxochromen-4-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 42918529) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID42918529
Molecular FormulaC26H27NO7
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCN1C(=O)CC(C(=O)OCc2cc(=O)oc3cc(O)ccc23)C1c1ccc(OC)cc1
InChIInChI=1S/C26H27NO7/c1-3-4-11-27-23(29)14-21(25(27)16-5-8-19(32-2)9-6-16)26(31)33-15-17-12-24(30)34-22-13-18(28)7-10-20(17)22/h5-10,12-13,21,25,28H,3-4,11,14-15H2,1-2H3
InChIKeyCREGNHKHFVWZDL-UHFFFAOYSA-N
XLogP3.94
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7-hydroxy-2-oxochromen-4-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate 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

(2S,3S)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982985
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 71902279
[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 166353667
(2R,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 30476387
1-butyl-N-ethoxy-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43048037
1-butyl-N-ethyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 134005728
(7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 18080676
(4S,5R)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 30520320
(4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 30520323
(2R,3S)-1-butyl-2-(4-methoxyphenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 35892676
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride
CID 119409881
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24646056

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 42918529) is (7-hydroxy-2-oxochromen-4-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCCCN1C(=O)CC(C(=O)OCc2cc(=O)oc3cc(O)ccc23)C1c1ccc(OC)cc1.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CREGNHKHFVWZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7/c1-3-4-11-27-23(29)14-21(25(27)16-5-8-19(32-2)9-6-16)26(31)33-15-17-12-24(30)34-22-13-18(28)7-10-20(17)22/h5-10,12-13,21,25,28H,3-4,11,14-15H2,1-2H3.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(7-hydroxy-2-oxochromen-4-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 465.50 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 42918529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).