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

C48H68N2O12 — CID 171975526

IUPACdiethyl 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
SMILESCCOC(=O)C1=C(NCCCCNC2=C(C(=O)OCC)C(c3ccc(OC(C)C)cc3)C(C(=O)OCC)C(C)(O)C2)CC(C)(O)C(C(=O)OCC)C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C48H68N2O12/c1-11-57-43(51)39-35(27-47(9,55)41(45(53)59-13-3)37(39)31-17-21-33(22-18-31)61-29(5)6)49-25-15-16-26-50-36-28-48(10,56)42(46(54)60-14-4)38(40(36)44(52)58-12-2)32-19-23-34(24-20-32)62-30(7)8/h17-24,29-30,37-38,41-42,49-50,55-56H,11-16,25-28H2,1-10H3
InChIKeyUTZZPOKWKJKWJU-UHFFFAOYSA-N
MW865.07 g/mol
LogP6.39
Rot. Bonds21

About 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

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 (PubChem CID 171975526) has the molecular formula C48H68N2O12 and a molecular weight of 865.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl 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
PubChem CID171975526
Molecular FormulaC48H68N2O12
Molecular Weight865.07 g/mol
Exact Mass864.48
IUPAC Namediethyl 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
SMILESCCOC(=O)C1=C(NCCCCNC2=C(C(=O)OCC)C(c3ccc(OC(C)C)cc3)C(C(=O)OCC)C(C)(O)C2)CC(C)(O)C(C(=O)OCC)C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C48H68N2O12/c1-11-57-43(51)39-35(27-47(9,55)41(45(53)59-13-3)37(39)31-17-21-33(22-18-31)61-29(5)6)49-25-15-16-26-50-36-28-48(10,56)42(46(54)60-14-4)38(40(36)44(52)58-12-2)32-19-23-34(24-20-32)62-30(7)8/h17-24,29-30,37-38,41-42,49-50,55-56H,11-16,25-28H2,1-10H3
InChIKeyUTZZPOKWKJKWJU-UHFFFAOYSA-N
XLogP6.39
TPSA188.18 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.07
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 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 (1R,2R,6R)-4-anilino-2-(4-fluorophenyl)-6-hydroxy-6-methylcyclohex-3-ene-1,3-dicarboxylate
CID 41000057
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,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 124775602
diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42560003
4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid
CID 154926393
dipropan-2-yl (1S,2R,3S,4S)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1417034
methyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7307501
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 1083480
diethyl (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7073063
ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate
CID 6461813

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(NCCCCNC2=C(C(=O)OCC)C(c3ccc(OC(C)C)cc3)C(C(=O)OCC)C(C)(O)C2)CC(C)(O)C(C(=O)OCC)C1c1ccc(OC(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is UTZZPOKWKJKWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N2O12/c1-11-57-43(51)39-35(27-47(9,55)41(45(53)59-13-3)37(39)31-17-21-33(22-18-31)61-29(5)6)49-25-15-16-26-50-36-28-48(10,56)42(46(54)60-14-4)38(40(36)44(52)58-12-2)32-19-23-34(24-20-32)62-30(7)8/h17-24,29-30,37-38,41-42,49-50,55-56H,11-16,25-28H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 865.07 g/mol, XLogP of 6.39, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171975526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).