ethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate

C24H25ClF2INO4S — CID 162409765

IUPACethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CC1(C)CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\I)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClF2INO4S/c1-4-33-22(30)24(26,27)14-23(3)15-29(34(31,32)19-11-5-16(2)6-12-19)13-20(23)21(28)17-7-9-18(25)10-8-17/h5-12H,4,13-15H2,1-3H3/b21-20+
InChIKeyGRNCIBUESWJMEV-QZQOTICOSA-N
MW623.89 g/mol
LogP6.09
Rot. Bonds7

About ethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate

ethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate (PubChem CID 162409765) has the molecular formula C24H25ClF2INO4S and a molecular weight of 623.89 g/mol. Its IUPAC name is ethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
PubChem CID162409765
Molecular FormulaC24H25ClF2INO4S
Molecular Weight623.89 g/mol
Exact Mass623.02
IUPAC Nameethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CC1(C)CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\I)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClF2INO4S/c1-4-33-22(30)24(26,27)14-23(3)15-29(34(31,32)19-11-5-16(2)6-12-19)13-20(23)21(28)17-7-9-18(25)10-8-17/h5-12H,4,13-15H2,1-3H3/b21-20+
InChIKeyGRNCIBUESWJMEV-QZQOTICOSA-N
XLogP6.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.89
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 162408757
ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 177849965
ethyl 2,2-difluoro-3-[(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethylidene)pyrrolidin-3-yl]propanoate
CID 122205295
ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
CID 139188617
ethyl 2,2-difluoro-3-[(3R,4Z)-4-[(2-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 168305058
ethyl 2,2-difluoro-3-[(3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 168305061
ethyl 2,2-difluoro-3-[(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 168305062

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate (CID 162409765) is ethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate is CCOC(=O)C(F)(F)CC1(C)CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\I)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate?
The InChIKey is GRNCIBUESWJMEV-QZQOTICOSA-N. The full InChI is InChI=1S/C24H25ClF2INO4S/c1-4-33-22(30)24(26,27)14-23(3)15-29(34(31,32)19-11-5-16(2)6-12-19)13-20(23)21(28)17-7-9-18(25)10-8-17/h5-12H,4,13-15H2,1-3H3/b21-20+.
What are the key properties of ethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate?
ethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate has a molecular weight of 623.89 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate is sourced from PubChem (CID 162409765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).