4-(2,2-difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C69H85F2N5O17 — CID 158965318

IUPAC4-(2,2-difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESC=C(CC(=O)OC)C(=O)OC.COC(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1.COc1ccc(CN)cc1.COc1ccc(CN2CC(C=C(F)F)CC2=O)cc1.COc1ccc(CN2CC(C=O)CC2=O)cc1.COc1ccc(CN2CC(CO)CC2=O)cc1
InChIInChI=1S/C14H15F2NO2.C14H17NO4.C13H17NO3.C13H15NO3.C8H11NO.C7H10O4/c1-19-12-4-2-10(3-5-12)8-17-9-11(6-13(15)16)7-14(17)18;1-18-12-5-3-10(4-6-12)8-15-9-11(7-13(15)16)14(17)19-2;2*1-17-12-4-2-10(3-5-12)7-14-8-11(9-15)6-13(14)16;1-10-8-4-2-7(6-9)3-5-8;1-5(7(9)11-3)4-6(8)10-2/h2-6,11H,7-9H2,1H3;3-6,11H,7-9H2,1-2H3;2-5,11,15H,6-9H2,1H3;2-5,9,11H,6-8H2,1H3;2-5H,6,9H2,1H3;1,4H2,2-3H3
InChIKeyJNCYLQPRNJASDS-UHFFFAOYSA-N
MW1294.45 g/mol
LogP7.75
Rot. Bonds21

About 4-(2,2-difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

4-(2,2-difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 158965318) has the molecular formula C69H85F2N5O17 and a molecular weight of 1294.45 g/mol. Its IUPAC name is 4-(2,2-difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name4-(2,2-difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID158965318
Molecular FormulaC69H85F2N5O17
Molecular Weight1294.45 g/mol
Exact Mass1293.59
IUPAC Name4-(2,2-difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESC=C(CC(=O)OC)C(=O)OC.COC(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1.COc1ccc(CN)cc1.COc1ccc(CN2CC(C=C(F)F)CC2=O)cc1.COc1ccc(CN2CC(C=O)CC2=O)cc1.COc1ccc(CN2CC(CO)CC2=O)cc1
InChIInChI=1S/C14H15F2NO2.C14H17NO4.C13H17NO3.C13H15NO3.C8H11NO.C7H10O4/c1-19-12-4-2-10(3-5-12)8-17-9-11(6-13(15)16)7-14(17)18;1-18-12-5-3-10(4-6-12)8-15-9-11(7-13(15)16)14(17)19-2;2*1-17-12-4-2-10(3-5-12)7-14-8-11(9-15)6-13(14)16;1-10-8-4-2-7(6-9)3-5-8;1-5(7(9)11-3)4-6(8)10-2/h2-6,11H,7-9H2,1H3;3-6,11H,7-9H2,1-2H3;2-5,11,15H,6-9H2,1H3;2-5,9,11H,6-8H2,1H3;2-5H,6,9H2,1H3;1,4H2,2-3H3
InChIKeyJNCYLQPRNJASDS-UHFFFAOYSA-N
XLogP7.75
TPSA269.61 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.45
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(2,2-difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

4-Amino-1-[(4-methoxyphenyl)methyl]-4-methylpyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;methyl 1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 157951871
bis(tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate);(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 159088483
3-(Aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;4-(2,4-dimethylpentyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,4-dimethylpentyl)pyrrolidin-2-one;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(iodomethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 159663525
4-(2,2-Difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;4-(2,2-difluoroethenyl)pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 160432600
tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-5-oxopyrrolidine-3-carboxylate;tert-butyl 1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate;(1S)-1-(4-methoxyphenyl)ethanamine;1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 160886328

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 4-(2,2-difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 158965318) is 4-(2,2-difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 4-(2,2-difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 4-(2,2-difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is C=C(CC(=O)OC)C(=O)OC.COC(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1.COc1ccc(CN)cc1.COc1ccc(CN2CC(C=C(F)F)CC2=O)cc1.COc1ccc(CN2CC(C=O)CC2=O)cc1.COc1ccc(CN2CC(CO)CC2=O)cc1.
What is the InChIKey of 4-(2,2-difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JNCYLQPRNJASDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2.C14H17NO4.C13H17NO3.C13H15NO3.C8H11NO.C7H10O4/c1-19-12-4-2-10(3-5-12)8-17-9-11(6-13(15)16)7-14(17)18;1-18-12-5-3-10(4-6-12)8-15-9-11(7-13(15)16)14(17)19-2;2*1-17-12-4-2-10(3-5-12)7-14-8-11(9-15)6-13(14)16;1-10-8-4-2-7(6-9)3-5-8;1-5(7(9)11-3)4-6(8)10-2/h2-6,11H,7-9H2,1H3;3-6,11H,7-9H2,1-2H3;2-5,11,15H,6-9H2,1H3;2-5,9,11H,6-8H2,1H3;2-5H,6,9H2,1H3;1,4H2,2-3H3.
What are the key properties of 4-(2,2-difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
4-(2,2-difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 1294.45 g/mol, XLogP of 7.75, 21 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;dimethyl 2-methylidenebutanedioate;4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde;methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 158965318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).