(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate

C23H21NO6 — CID 8728080

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCc1cc2c(COC(=O)c3cccc(N4CCCC4=O)c3)cc(=O)oc2cc1O
InChIInChI=1S/C23H21NO6/c1-2-14-10-18-16(11-22(27)30-20(18)12-19(14)25)13-29-23(28)15-5-3-6-17(9-15)24-8-4-7-21(24)26/h3,5-6,9-12,25H,2,4,7-8,13H2,1H3
InChIKeyJFUIAVSWSHHTNF-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.54
Rot. Bonds5

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8728080) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8728080
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCc1cc2c(COC(=O)c3cccc(N4CCCC4=O)c3)cc(=O)oc2cc1O
InChIInChI=1S/C23H21NO6/c1-2-14-10-18-16(11-22(27)30-20(18)12-19(14)25)13-29-23(28)15-5-3-6-17(9-15)24-8-4-7-21(24)26/h3,5-6,9-12,25H,2,4,7-8,13H2,1H3
InChIKeyJFUIAVSWSHHTNF-UHFFFAOYSA-N
XLogP3.54
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.54
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

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
CID 8528731
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 18202987
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 9477254
[2-(3-fluorophenyl)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8678174
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132576
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681334
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728498
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 41179338
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727594
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 9477215
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 9124039
methyl 3-(2-oxopiperidin-1-yl)benzoate
CID 10681135

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate (CID 8728080) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate is CCc1cc2c(COC(=O)c3cccc(N4CCCC4=O)c3)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is JFUIAVSWSHHTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6/c1-2-14-10-18-16(11-22(27)30-20(18)12-19(14)25)13-29-23(28)15-5-3-6-17(9-15)24-8-4-7-21(24)26/h3,5-6,9-12,25H,2,4,7-8,13H2,1H3.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 407.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8728080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).