(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate

C25H26FNO4 — CID 23912067

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)C1
InChIInChI=1S/C25H26FNO4/c1-14(2)19-10-4-15(3)12-22(19)31-25(30)16-5-11-20-21(13-16)24(29)27(23(20)28)18-8-6-17(26)7-9-18/h5-9,11,13-15,19,22H,4,10,12H2,1-3H3
InChIKeyVUHPNBCZMIIHHL-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.24
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 23912067) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID23912067
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)C1
InChIInChI=1S/C25H26FNO4/c1-14(2)19-10-4-15(3)12-22(19)31-25(30)16-5-11-20-21(13-16)24(29)27(23(20)28)18-8-6-17(26)7-9-18/h5-9,11,13-15,19,22H,4,10,12H2,1-3H3
InChIKeyVUHPNBCZMIIHHL-UHFFFAOYSA-N
XLogP5.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7102779
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7121131
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 11880982
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11894330
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124894031
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124718049
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738400
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
CID 101433355
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 23912067) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate is CC1CCC(C(C)C)C(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is VUHPNBCZMIIHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4/c1-14(2)19-10-4-15(3)12-22(19)31-25(30)16-5-11-20-21(13-16)24(29)27(23(20)28)18-8-6-17(26)7-9-18/h5-9,11,13-15,19,22H,4,10,12H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 423.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 23912067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).