methyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C21H20F2N2O5 — CID 43048586

IUPACmethyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CC(=O)N(c3cc(C)ccc3OC)C2)c(F)cc1F
InChIInChI=1S/C21H20F2N2O5/c1-11-4-5-18(29-2)17(6-11)25-10-12(7-19(25)26)20(27)24-16-8-13(21(28)30-3)14(22)9-15(16)23/h4-6,8-9,12H,7,10H2,1-3H3,(H,24,27)
InChIKeyWTPNQWMAANBFIR-UHFFFAOYSA-N
MW418.40 g/mol
LogP3.06
Rot. Bonds5

About methyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

methyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 43048586) has the molecular formula C21H20F2N2O5 and a molecular weight of 418.40 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID43048586
Molecular FormulaC21H20F2N2O5
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Namemethyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CC(=O)N(c3cc(C)ccc3OC)C2)c(F)cc1F
InChIInChI=1S/C21H20F2N2O5/c1-11-4-5-18(29-2)17(6-11)25-10-12(7-19(25)26)20(27)24-16-8-13(21(28)30-3)14(22)9-15(16)23/h4-6,8-9,12H,7,10H2,1-3H3,(H,24,27)
InChIKeyWTPNQWMAANBFIR-UHFFFAOYSA-N
XLogP3.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(2-hydroxy-5-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108801213
(3S)-N-(2-chloro-4-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8885963
1-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586094
(3R)-N-(2-methoxy-5-methylphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9098300
3-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoic acid
CID 108801215
N-(5-chloro-2-morpholin-4-ylphenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42999905
(3R)-N-(5-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41025414
N-(2,6-dichlorophenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188236
methyl 2-[[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate
CID 86803908
methyl 2-[[(3S)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-fluorobenzoate
CID 99789024
1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17191894
(3S)-1-(2-methoxy-5-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 41025446

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 43048586) is methyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is COC(=O)c1cc(NC(=O)C2CC(=O)N(c3cc(C)ccc3OC)C2)c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is WTPNQWMAANBFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O5/c1-11-4-5-18(29-2)17(6-11)25-10-12(7-19(25)26)20(27)24-16-8-13(21(28)30-3)14(22)9-15(16)23/h4-6,8-9,12H,7,10H2,1-3H3,(H,24,27).
What are the key properties of methyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
methyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 418.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-difluoro-5-[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 43048586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).