4-[2-[(E,4Z)-7-(2,6-dichloro-4-fluorophenyl)-4-[2-(1-methylcyclohexyl)ethylidene]-3,7-dioxo-2-(3,3,3-trifluoroprop-1-en-2-yl)hept-1-enyl]iminopropyl]-1-methylcyclohexane-1-carboxylic acid

C36H43Cl2F4NO4 — CID 123227007

IUPAC4-[2-[(E,4Z)-7-(2,6-dichloro-4-fluorophenyl)-4-[2-(1-methylcyclohexyl)ethylidene]-3,7-dioxo-2-(3,3,3-trifluoroprop-1-en-2-yl)hept-1-enyl]iminopropyl]-1-methylcyclohexane-1-carboxylic acid
SMILESC=C(/C(=C\N=C(/C)CC1CCC(C)(C(=O)O)CC1)C(=O)/C(=C\CC1(C)CCCCC1)CCC(=O)c1c(Cl)cc(F)cc1Cl)C(F)(F)F
InChIInChI=1S/C36H43Cl2F4NO4/c1-22(18-24-10-16-35(4,17-11-24)33(46)47)43-21-27(23(2)36(40,41)42)32(45)25(12-15-34(3)13-6-5-7-14-34)8-9-30(44)31-28(37)19-26(39)20-29(31)38/h12,19-21,24H,2,5-11,13-18H2,1,3-4H3,(H,46,47)/b25-12-,27-21+,43-22+
InChIKeyMFOAEMLZLZORHS-VJAXJVRVSA-N
MW700.64 g/mol
LogP11.09
Rot. Bonds13

About 4-[2-[(E,4Z)-7-(2,6-dichloro-4-fluorophenyl)-4-[2-(1-methylcyclohexyl)ethylidene]-3,7-dioxo-2-(3,3,3-trifluoroprop-1-en-2-yl)hept-1-enyl]iminopropyl]-1-methylcyclohexane-1-carboxylic acid

4-[2-[(E,4Z)-7-(2,6-dichloro-4-fluorophenyl)-4-[2-(1-methylcyclohexyl)ethylidene]-3,7-dioxo-2-(3,3,3-trifluoroprop-1-en-2-yl)hept-1-enyl]iminopropyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 123227007) has the molecular formula C36H43Cl2F4NO4 and a molecular weight of 700.64 g/mol. Its IUPAC name is 4-[2-[(E,4Z)-7-(2,6-dichloro-4-fluorophenyl)-4-[2-(1-methylcyclohexyl)ethylidene]-3,7-dioxo-2-(3,3,3-trifluoroprop-1-en-2-yl)hept-1-enyl]iminopropyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(E,4Z)-7-(2,6-dichloro-4-fluorophenyl)-4-[2-(1-methylcyclohexyl)ethylidene]-3,7-dioxo-2-(3,3,3-trifluoroprop-1-en-2-yl)hept-1-enyl]iminopropyl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID123227007
Molecular FormulaC36H43Cl2F4NO4
Molecular Weight700.64 g/mol
Exact Mass699.25
IUPAC Name4-[2-[(E,4Z)-7-(2,6-dichloro-4-fluorophenyl)-4-[2-(1-methylcyclohexyl)ethylidene]-3,7-dioxo-2-(3,3,3-trifluoroprop-1-en-2-yl)hept-1-enyl]iminopropyl]-1-methylcyclohexane-1-carboxylic acid
SMILESC=C(/C(=C\N=C(/C)CC1CCC(C)(C(=O)O)CC1)C(=O)/C(=C\CC1(C)CCCCC1)CCC(=O)c1c(Cl)cc(F)cc1Cl)C(F)(F)F
InChIInChI=1S/C36H43Cl2F4NO4/c1-22(18-24-10-16-35(4,17-11-24)33(46)47)43-21-27(23(2)36(40,41)42)32(45)25(12-15-34(3)13-6-5-7-14-34)8-9-30(44)31-28(37)19-26(39)20-29(31)38/h12,19-21,24H,2,5-11,13-18H2,1,3-4H3,(H,46,47)/b25-12-,27-21+,43-22+
InChIKeyMFOAEMLZLZORHS-VJAXJVRVSA-N
XLogP11.09
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.64
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[2-[(E,4Z)-7-(2,6-dichloro-4-fluorophenyl)-4-[2-(1-methylcyclohexyl)ethylidene]-3,7-dioxo-2-(3,3,3-trifluoroprop-1-en-2-yl)hept-1-enyl]iminopropyl]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[4-[[3-(2,6-dichloro-4-fluorophenyl)-1-(1-methylcyclopentyl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 140689071
4-[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383813
4-[4-[2-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-5-methylhexanoyl]-3-(trifluoromethyl)-2H-pyrrol-2-yl]-1-methylcyclohexane-1-carboxylic acid
CID 134466403
4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383031
4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-(2,2-dimethylbutyl)amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 123632005
1,6,6-trimethylcycloundecane-1-carboxylic acid
CID 70908763
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383593
1-methylcyclohexane-1-carboxylic acid;(1-methylcyclohexyl)methanol
CID 157371740
4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid
CID 162569898
2-cyclohexyl-1-(2,4,6-trifluorophenyl)ethanone
CID 43338505
2-[(2-chloro-4-fluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82760189
(E)-N-[2-(2-chloro-4-fluoro-6-methylphenyl)-2-hydroxyethyl]-4,4,4-trifluoro-2-methanimidoyl-N-[(1-methylcyclopropyl)methyl]-3-(methylideneamino)but-2-enamide
CID 163508328

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E,4Z)-7-(2,6-dichloro-4-fluorophenyl)-4-[2-(1-methylcyclohexyl)ethylidene]-3,7-dioxo-2-(3,3,3-trifluoroprop-1-en-2-yl)hept-1-enyl]iminopropyl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[(E,4Z)-7-(2,6-dichloro-4-fluorophenyl)-4-[2-(1-methylcyclohexyl)ethylidene]-3,7-dioxo-2-(3,3,3-trifluoroprop-1-en-2-yl)hept-1-enyl]iminopropyl]-1-methylcyclohexane-1-carboxylic acid (CID 123227007) is 4-[2-[(E,4Z)-7-(2,6-dichloro-4-fluorophenyl)-4-[2-(1-methylcyclohexyl)ethylidene]-3,7-dioxo-2-(3,3,3-trifluoroprop-1-en-2-yl)hept-1-enyl]iminopropyl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(E,4Z)-7-(2,6-dichloro-4-fluorophenyl)-4-[2-(1-methylcyclohexyl)ethylidene]-3,7-dioxo-2-(3,3,3-trifluoroprop-1-en-2-yl)hept-1-enyl]iminopropyl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[(E,4Z)-7-(2,6-dichloro-4-fluorophenyl)-4-[2-(1-methylcyclohexyl)ethylidene]-3,7-dioxo-2-(3,3,3-trifluoroprop-1-en-2-yl)hept-1-enyl]iminopropyl]-1-methylcyclohexane-1-carboxylic acid is C=C(/C(=C\N=C(/C)CC1CCC(C)(C(=O)O)CC1)C(=O)/C(=C\CC1(C)CCCCC1)CCC(=O)c1c(Cl)cc(F)cc1Cl)C(F)(F)F.
What is the InChIKey of 4-[2-[(E,4Z)-7-(2,6-dichloro-4-fluorophenyl)-4-[2-(1-methylcyclohexyl)ethylidene]-3,7-dioxo-2-(3,3,3-trifluoroprop-1-en-2-yl)hept-1-enyl]iminopropyl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is MFOAEMLZLZORHS-VJAXJVRVSA-N. The full InChI is InChI=1S/C36H43Cl2F4NO4/c1-22(18-24-10-16-35(4,17-11-24)33(46)47)43-21-27(23(2)36(40,41)42)32(45)25(12-15-34(3)13-6-5-7-14-34)8-9-30(44)31-28(37)19-26(39)20-29(31)38/h12,19-21,24H,2,5-11,13-18H2,1,3-4H3,(H,46,47)/b25-12-,27-21+,43-22+.
What are the key properties of 4-[2-[(E,4Z)-7-(2,6-dichloro-4-fluorophenyl)-4-[2-(1-methylcyclohexyl)ethylidene]-3,7-dioxo-2-(3,3,3-trifluoroprop-1-en-2-yl)hept-1-enyl]iminopropyl]-1-methylcyclohexane-1-carboxylic acid?
4-[2-[(E,4Z)-7-(2,6-dichloro-4-fluorophenyl)-4-[2-(1-methylcyclohexyl)ethylidene]-3,7-dioxo-2-(3,3,3-trifluoroprop-1-en-2-yl)hept-1-enyl]iminopropyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 700.64 g/mol, XLogP of 11.09, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E,4Z)-7-(2,6-dichloro-4-fluorophenyl)-4-[2-(1-methylcyclohexyl)ethylidene]-3,7-dioxo-2-(3,3,3-trifluoroprop-1-en-2-yl)hept-1-enyl]iminopropyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 123227007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).