dimethyl (4E)-4-[(4-bromophenyl)-iodomethylidene]-3-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-methylcyclopentane-1,1-dicarboxylate

C22H24BrF2IO6 — CID 162409766

IUPACdimethyl (4E)-4-[(4-bromophenyl)-iodomethylidene]-3-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-methylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C(F)(F)CC1(C)CC(C(=O)OC)(C(=O)OC)C/C1=C(\I)c1ccc(Br)cc1
InChIInChI=1S/C22H24BrF2IO6/c1-5-32-19(29)22(24,25)12-20(2)11-21(17(27)30-3,18(28)31-4)10-15(20)16(26)13-6-8-14(23)9-7-13/h6-9H,5,10-12H2,1-4H3/b16-15+
InChIKeyNVXSDNVINWJZLP-FOCLMDBBSA-N
MW629.23 g/mol
LogP5.32
Rot. Bonds7

About dimethyl (4E)-4-[(4-bromophenyl)-iodomethylidene]-3-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-methylcyclopentane-1,1-dicarboxylate

dimethyl (4E)-4-[(4-bromophenyl)-iodomethylidene]-3-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-methylcyclopentane-1,1-dicarboxylate (PubChem CID 162409766) has the molecular formula C22H24BrF2IO6 and a molecular weight of 629.23 g/mol. Its IUPAC name is dimethyl (4E)-4-[(4-bromophenyl)-iodomethylidene]-3-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4E)-4-[(4-bromophenyl)-iodomethylidene]-3-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-methylcyclopentane-1,1-dicarboxylate
PubChem CID162409766
Molecular FormulaC22H24BrF2IO6
Molecular Weight629.23 g/mol
Exact Mass627.98
IUPAC Namedimethyl (4E)-4-[(4-bromophenyl)-iodomethylidene]-3-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-methylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C(F)(F)CC1(C)CC(C(=O)OC)(C(=O)OC)C/C1=C(\I)c1ccc(Br)cc1
InChIInChI=1S/C22H24BrF2IO6/c1-5-32-19(29)22(24,25)12-20(2)11-21(17(27)30-3,18(28)31-4)10-15(20)16(26)13-6-8-14(23)9-7-13/h6-9H,5,10-12H2,1-4H3/b16-15+
InChIKeyNVXSDNVINWJZLP-FOCLMDBBSA-N
XLogP5.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.23
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate
CID 134861316
Diethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate
CID 164680503
diethyl (Z)-4-(4-bromophenyl)-2,2,6,6-tetrafluorohept-3-enedioate
CID 177849949
1,3-Diethyl 2-(4-bromophenyl)-2-methylpropanedioate
CID 10616307
Diethyl 2-[2-(4-bromophenyl)ethyl]-2-methylmalonate
CID 57624603
Ethyl 2-[2-(4-bromo-2-fluorophenyl)acetyl]-4-methyl-3-oxopentanoate
CID 18944055
Diethyl [2-bromo-5-(trifluoromethyl)benzyl]malonate
CID 53704455
Diethyl 2-[1-(4-bromo-2-fluorophenyl)-2-methyloctan-2-yl]propanedioate
CID 53993841
Diethyl 2-[(2-bromo-5-fluorophenyl)methyl]-2-ethylpropanedioate
CID 58222065
Ethyl 1-(4-bromo-2-iodobenzyl)-4-(trifluoromethyl)cyclohexanecarboxylate
CID 67979570
Methyl 1-(4-bromo-2-iodobenzyl)-4-(difluoromethyl)cyclohexanecarboxylate
CID 67979661
2-(4-Bromo-2-fluoro phenyl)methyl-2-octyl malonic acid diethylester
CID 86758611

Frequently Asked Questions

What is the IUPAC name of dimethyl (4E)-4-[(4-bromophenyl)-iodomethylidene]-3-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4E)-4-[(4-bromophenyl)-iodomethylidene]-3-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-methylcyclopentane-1,1-dicarboxylate (CID 162409766) is dimethyl (4E)-4-[(4-bromophenyl)-iodomethylidene]-3-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4E)-4-[(4-bromophenyl)-iodomethylidene]-3-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4E)-4-[(4-bromophenyl)-iodomethylidene]-3-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-methylcyclopentane-1,1-dicarboxylate is CCOC(=O)C(F)(F)CC1(C)CC(C(=O)OC)(C(=O)OC)C/C1=C(\I)c1ccc(Br)cc1.
What is the InChIKey of dimethyl (4E)-4-[(4-bromophenyl)-iodomethylidene]-3-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is NVXSDNVINWJZLP-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H24BrF2IO6/c1-5-32-19(29)22(24,25)12-20(2)11-21(17(27)30-3,18(28)31-4)10-15(20)16(26)13-6-8-14(23)9-7-13/h6-9H,5,10-12H2,1-4H3/b16-15+.
What are the key properties of dimethyl (4E)-4-[(4-bromophenyl)-iodomethylidene]-3-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-methylcyclopentane-1,1-dicarboxylate?
dimethyl (4E)-4-[(4-bromophenyl)-iodomethylidene]-3-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 629.23 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4E)-4-[(4-bromophenyl)-iodomethylidene]-3-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 162409766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).