methyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C23H22N2O6 — CID 23832241

IUPACmethyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESC=CCN(C(=O)c1cccc(OC)c1)C1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C23H22N2O6/c1-4-12-24(21(27)16-6-5-7-18(13-16)30-2)19-14-20(26)25(22(19)28)17-10-8-15(9-11-17)23(29)31-3/h4-11,13,19H,1,12,14H2,2-3H3
InChIKeyZGRWHROVKMANHX-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.44
Rot. Bonds7

About methyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23832241) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23832241
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Namemethyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESC=CCN(C(=O)c1cccc(OC)c1)C1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C23H22N2O6/c1-4-12-24(21(27)16-6-5-7-18(13-16)30-2)19-14-20(26)25(22(19)28)17-10-8-15(9-11-17)23(29)31-3/h4-11,13,19H,1,12,14H2,2-3H3
InChIKeyZGRWHROVKMANHX-UHFFFAOYSA-N
XLogP2.44
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[butan-2-yl-(3-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23860694
methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate
CID 23943055
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-N-(2-phenylethyl)benzamide
CID 23832245
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 23745204
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-methoxybenzamide
CID 23888445
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenoxy-N-prop-2-enylacetamide
CID 23772955
1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea
CID 2958421
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-prop-2-enylbenzamide
CID 23972640
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-methoxy-N-(2-phenylethyl)benzamide
CID 23860685
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluoro-N-prop-2-enylbenzamide
CID 23832309
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-methoxybenzamide
CID 23832242
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 23860686

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23832241) is methyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is C=CCN(C(=O)c1cccc(OC)c1)C1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O.
What is the InChIKey of methyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is ZGRWHROVKMANHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-4-12-24(21(27)16-6-5-7-18(13-16)30-2)19-14-20(26)25(22(19)28)17-10-8-15(9-11-17)23(29)31-3/h4-11,13,19H,1,12,14H2,2-3H3.
What are the key properties of methyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 422.44 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23832241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).