N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide

C23H25FN2O7 — CID 23860670

IUPACN-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(CC(OC)OC)C2CC(=O)N(c3ccc(F)cc3)C2=O)cc1OC
InChIInChI=1S/C23H25FN2O7/c1-30-18-10-5-14(11-19(18)31-2)22(28)25(13-21(32-3)33-4)17-12-20(27)26(23(17)29)16-8-6-15(24)7-9-16/h5-11,17,21H,12-13H2,1-4H3
InChIKeyCXSDCXGKIFTOGT-UHFFFAOYSA-N
MW460.46 g/mol
LogP2.24
Rot. Bonds9

About N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide

N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide (PubChem CID 23860670) has the molecular formula C23H25FN2O7 and a molecular weight of 460.46 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
PubChem CID23860670
Molecular FormulaC23H25FN2O7
Molecular Weight460.46 g/mol
Exact Mass460.16
IUPAC NameN-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(CC(OC)OC)C2CC(=O)N(c3ccc(F)cc3)C2=O)cc1OC
InChIInChI=1S/C23H25FN2O7/c1-30-18-10-5-14(11-19(18)31-2)22(28)25(13-21(32-3)33-4)17-12-20(27)26(23(17)29)16-8-6-15(24)7-9-16/h5-11,17,21H,12-13H2,1-4H3
InChIKeyCXSDCXGKIFTOGT-UHFFFAOYSA-N
XLogP2.24
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide
CID 23832321
N-(2,2-dimethoxyethyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzamide
CID 23803485
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 51459921
N-benzyl-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23745183
N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23972425
N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23803703
N-benzyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23832221
[4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23832212
methyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23830850
N-(2,2-dimethoxyethyl)-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-2-fluorobenzamide
CID 23972517
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3,4-dimethoxy-N-(2-methylbutan-2-yl)benzamide
CID 23916425
N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 23860658

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide (CID 23860670) is N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N(CC(OC)OC)C2CC(=O)N(c3ccc(F)cc3)C2=O)cc1OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide?
The InChIKey is CXSDCXGKIFTOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O7/c1-30-18-10-5-14(11-19(18)31-2)22(28)25(13-21(32-3)33-4)17-12-20(27)26(23(17)29)16-8-6-15(24)7-9-16/h5-11,17,21H,12-13H2,1-4H3.
What are the key properties of N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide?
N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide has a molecular weight of 460.46 g/mol, XLogP of 2.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 23860670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).