(7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C22H18N2O7 — CID 33070032

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCOc1ccc2c(COC(=O)c3cccc(CN4C(=O)CNC4=O)c3)cc(=O)oc2c1
InChIInChI=1S/C22H18N2O7/c1-29-16-5-6-17-15(8-20(26)31-18(17)9-16)12-30-21(27)14-4-2-3-13(7-14)11-24-19(25)10-23-22(24)28/h2-9H,10-12H2,1H3,(H,23,28)
InChIKeyWEGJYDDFZPUUHX-UHFFFAOYSA-N
MW422.39 g/mol
LogP2.21
Rot. Bonds6

About (7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

(7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 33070032) has the molecular formula C22H18N2O7 and a molecular weight of 422.39 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
PubChem CID33070032
Molecular FormulaC22H18N2O7
Molecular Weight422.39 g/mol
Exact Mass422.11
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCOc1ccc2c(COC(=O)c3cccc(CN4C(=O)CNC4=O)c3)cc(=O)oc2c1
InChIInChI=1S/C22H18N2O7/c1-29-16-5-6-17-15(8-20(26)31-18(17)9-16)12-30-21(27)14-4-2-3-13(7-14)11-24-19(25)10-23-22(24)28/h2-9H,10-12H2,1H3,(H,23,28)
InChIKeyWEGJYDDFZPUUHX-UHFFFAOYSA-N
XLogP2.21
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl quinoxaline-6-carboxylate
CID 7676822
[2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 33067922
[2-(3-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 33067811
(7-methoxy-2-oxochromen-4-yl)methyl 3-(benzylsulfamoyl)benzoate
CID 3535835
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334
(7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 3911944
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178785
(7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
CID 7469232
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 33070032) is (7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is COc1ccc2c(COC(=O)c3cccc(CN4C(=O)CNC4=O)c3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The InChIKey is WEGJYDDFZPUUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O7/c1-29-16-5-6-17-15(8-20(26)31-18(17)9-16)12-30-21(27)14-4-2-3-13(7-14)11-24-19(25)10-23-22(24)28/h2-9H,10-12H2,1H3,(H,23,28).
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
(7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 422.39 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 33070032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).