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

C21H17NO6 — CID 9132576

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccccc1N1CCCC1=O
InChIInChI=1S/C21H17NO6/c23-14-7-8-15-13(10-20(25)28-18(15)11-14)12-27-21(26)16-4-1-2-5-17(16)22-9-3-6-19(22)24/h1-2,4-5,7-8,10-11,23H,3,6,9,12H2
InChIKeyWOSDAEONXGIZJW-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.98
Rot. Bonds4

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

(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 9132576) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID9132576
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccccc1N1CCCC1=O
InChIInChI=1S/C21H17NO6/c23-14-7-8-15-13(10-20(25)28-18(15)11-14)12-27-21(26)16-4-1-2-5-17(16)22-9-3-6-19(22)24/h1-2,4-5,7-8,10-11,23H,3,6,9,12H2
InChIKeyWOSDAEONXGIZJW-UHFFFAOYSA-N
XLogP2.98
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.98
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-fluorophenyl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9130969
(7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667807
(2-chloroquinolin-3-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133574
1-[4-[(7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one
CID 8967437
(2,5-dimethoxyphenyl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9134704
(3-methylphenyl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133484
phenacyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131445
1-[2-[(7-bromo-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one
CID 78827001
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728080
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133609
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-2-carboxylate
CID 8631408

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate (CID 9132576) is (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate is O=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccccc1N1CCCC1=O.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is WOSDAEONXGIZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c23-14-7-8-15-13(10-20(25)28-18(15)11-14)12-27-21(26)16-4-1-2-5-17(16)22-9-3-6-19(22)24/h1-2,4-5,7-8,10-11,23H,3,6,9,12H2.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate?
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 379.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 9132576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).