[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate

C24H24N2O7 — CID 22782771

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
SMILESC=CCNC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C24H24N2O7/c1-4-11-25-18-13-22(28)26(23(18)29)17-8-5-15(6-9-17)24(30)33-14-19(27)16-7-10-20(31-2)21(12-16)32-3/h4-10,12,18,25H,1,11,13-14H2,2-3H3
InChIKeyKYBMFSLNDPHWTO-UHFFFAOYSA-N
MW452.46 g/mol
LogP2.15
Rot. Bonds10

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate (PubChem CID 22782771) has the molecular formula C24H24N2O7 and a molecular weight of 452.46 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
PubChem CID22782771
Molecular FormulaC24H24N2O7
Molecular Weight452.46 g/mol
Exact Mass452.16
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
SMILESC=CCNC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C24H24N2O7/c1-4-11-25-18-13-22(28)26(23(18)29)17-8-5-15(6-9-17)24(30)33-14-19(27)16-7-10-20(31-2)21(12-16)32-3/h4-10,12,18,25H,1,11,13-14H2,2-3H3
InChIKeyKYBMFSLNDPHWTO-UHFFFAOYSA-N
XLogP2.15
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
CID 22775595
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099454
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
CID 21171356
[2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
CID 22778553
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(pyridine-3-carbonyl)hydrazinyl]pyrrolidin-1-yl]benzoate
CID 21168448
methyl 4-[3-[(3,4-dimethoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2936356
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097666
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170739
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 18123440
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168459
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167498
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23094998

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate (CID 22782771) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate is C=CCNC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(OC)c(OC)c3)cc2)C1=O.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate?
The InChIKey is KYBMFSLNDPHWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O7/c1-4-11-25-18-13-22(28)26(23(18)29)17-8-5-15(6-9-17)24(30)33-14-19(27)16-7-10-20(31-2)21(12-16)32-3/h4-10,12,18,25H,1,11,13-14H2,2-3H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate has a molecular weight of 452.46 g/mol, XLogP of 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 22782771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).