diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate

C25H28FNO5 — CID 41000057

IUPACdiethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H28FNO5/c1-4-31-23(28)21-19(27-18-9-7-6-8-10-18)15-25(3,30)22(24(29)32-5-2)20(21)16-11-13-17(26)14-12-16/h6-14,20,22,27,30H,4-5,15H2,1-3H3/t20-,22+,25-/m1/s1
InChIKeyPCCSBMLLHSWUIE-JLRUASKGSA-N
MW441.50 g/mol
LogP4.17
Rot. Bonds7

About diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate

diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate (PubChem CID 41000057) has the molecular formula C25H28FNO5 and a molecular weight of 441.50 g/mol. Its IUPAC name is diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
PubChem CID41000057
Molecular FormulaC25H28FNO5
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Namediethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H28FNO5/c1-4-31-23(28)21-19(27-18-9-7-6-8-10-18)15-25(3,30)22(24(29)32-5-2)20(21)16-11-13-17(26)14-12-16/h6-14,20,22,27,30H,4-5,15H2,1-3H3/t20-,22+,25-/m1/s1
InChIKeyPCCSBMLLHSWUIE-JLRUASKGSA-N
XLogP4.17
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate with MolForge

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Related Compounds

diethyl 4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 4993586
diethyl 4-anilino-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 3752724
diethyl (1S,2R,6S)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
CID 93012849
diethyl (1S,2S,6R)-6-hydroxy-6-methyl-4-(4-methylanilino)-2-phenylcyclohex-3-ene-1,3-dicarboxylate
CID 7060146
diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate
CID 40962090
diethyl 4-[4-[[2,4-bis(ethoxycarbonyl)-5-hydroxy-5-methyl-3-(4-propan-2-yloxyphenyl)cyclohexen-1-yl]amino]butylamino]-6-hydroxy-6-methyl-2-(4-propan-2-yloxyphenyl)cyclohex-3-ene-1,3-dicarboxylate
CID 171975526
1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone
CID 3133179
1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
CID 7430024
ethyl 4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 85469613
diethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
CID 124768054
1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
CID 3927618
ethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 171053468

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate?
The IUPAC name of diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate (CID 41000057) is diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate?
The canonical SMILES for diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate is CCOC(=O)C1=C(Nc2ccccc2)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate?
The InChIKey is PCCSBMLLHSWUIE-JLRUASKGSA-N. The full InChI is InChI=1S/C25H28FNO5/c1-4-31-23(28)21-19(27-18-9-7-6-8-10-18)15-25(3,30)22(24(29)32-5-2)20(21)16-11-13-17(26)14-12-16/h6-14,20,22,27,30H,4-5,15H2,1-3H3/t20-,22+,25-/m1/s1.
What are the key properties of diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate?
diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate has a molecular weight of 441.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 41000057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).