dimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate

C23H27F3O5 — CID 139252617

IUPACdimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C(=C/C=C\c2ccc(C(F)(F)F)cc2)C(C(C)(C)OC)C1
InChIInChI=1S/C23H27F3O5/c1-21(2,31-5)18-14-22(19(27)29-3,20(28)30-4)13-16(18)8-6-7-15-9-11-17(12-10-15)23(24,25)26/h6-12,18H,13-14H2,1-5H3/b7-6-,16-8-
InChIKeyFJTNAMAEWFUOLD-NQBRTZROSA-N
MW440.46 g/mol
LogP4.81
Rot. Bonds6

About dimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate

dimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate (PubChem CID 139252617) has the molecular formula C23H27F3O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is dimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate
PubChem CID139252617
Molecular FormulaC23H27F3O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC Namedimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C(=C/C=C\c2ccc(C(F)(F)F)cc2)C(C(C)(C)OC)C1
InChIInChI=1S/C23H27F3O5/c1-21(2,31-5)18-14-22(19(27)29-3,20(28)30-4)13-16(18)8-6-7-15-9-11-17(12-10-15)23(24,25)26/h6-12,18H,13-14H2,1-5H3/b7-6-,16-8-
InChIKeyFJTNAMAEWFUOLD-NQBRTZROSA-N
XLogP4.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ditert-butyl 2-[4-(trifluoromethyl)phenyl]propanedioate
CID 11035771
dimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate
CID 102518208
dimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate
CID 134955442
dimethyl (4R)-4-[3-(trifluoromethyl)phenyl]cyclopent-2-ene-1,1-dicarboxylate
CID 154715495
Dimethyl 3,3-dimethyl-4-(1,1,1-trifluoro-4-phenylbut-3-yn-2-yl)cyclopentane-1,1-dicarboxylate
CID 166441396
Dimethyl 3,3-dimethyl-4-[1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]cyclopentane-1,1-dicarboxylate
CID 166441397
5-Hydroxy-6-methyl-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethyl]heptanoic acid
CID 22572837
Dimethyl 2-(4-pentylphenyl)-2-(trifluoromethyl)propanedioate
CID 53833191
Methyl 5-[2-(2,4-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
CID 54123553
Methyl 5-[2-(2,6-difluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
CID 54494468
Ethyl 5-hydroxy-6-methyl-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethyl]heptanoate
CID 57161950
Methyl 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-fluorophenyl]-2-methylpropanoate
CID 58762324

Frequently Asked Questions

What is the IUPAC name of dimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate (CID 139252617) is dimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C/C(=C/C=C\c2ccc(C(F)(F)F)cc2)C(C(C)(C)OC)C1.
What is the InChIKey of dimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate?
The InChIKey is FJTNAMAEWFUOLD-NQBRTZROSA-N. The full InChI is InChI=1S/C23H27F3O5/c1-21(2,31-5)18-14-22(19(27)29-3,20(28)30-4)13-16(18)8-6-7-15-9-11-17(12-10-15)23(24,25)26/h6-12,18H,13-14H2,1-5H3/b7-6-,16-8-.
What are the key properties of dimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate?
dimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate has a molecular weight of 440.46 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 139252617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).