4-O-[2-[1-(4-cyanophenyl)ethylideneamino]-4-[2-(4-formylcyclohexanecarbonyl)oxyethyl]-3-methylphenyl] 1-O-[4-(3-methoxy-2-methylpropoxy)phenyl] cyclohexane-1,4-dicarboxylate

C45H52N2O9 — CID 145123130

IUPAC4-O-[2-[1-(4-cyanophenyl)ethylideneamino]-4-[2-(4-formylcyclohexanecarbonyl)oxyethyl]-3-methylphenyl] 1-O-[4-(3-methoxy-2-methylpropoxy)phenyl] cyclohexane-1,4-dicarboxylate
SMILESCOCC(C)COc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)C4CCC(C=O)CC4)c(C)c3/N=C(\C)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C45H52N2O9/c1-29(27-52-4)28-54-39-18-20-40(21-19-39)55-44(50)37-13-15-38(16-14-37)45(51)56-41-22-17-34(23-24-53-43(49)36-11-7-33(26-48)8-12-36)30(2)42(41)47-31(3)35-9-5-32(25-46)6-10-35/h5-6,9-10,17-22,26,29,33,36-38H,7-8,11-16,23-24,27-28H2,1-4H3/b47-31+
InChIKeyTUTUMNPJHNYRPD-UJVUWTAUSA-N
MW764.92 g/mol
LogP8.08
Rot. Bonds16

About 4-O-[2-[1-(4-cyanophenyl)ethylideneamino]-4-[2-(4-formylcyclohexanecarbonyl)oxyethyl]-3-methylphenyl] 1-O-[4-(3-methoxy-2-methylpropoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[2-[1-(4-cyanophenyl)ethylideneamino]-4-[2-(4-formylcyclohexanecarbonyl)oxyethyl]-3-methylphenyl] 1-O-[4-(3-methoxy-2-methylpropoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 145123130) has the molecular formula C45H52N2O9 and a molecular weight of 764.92 g/mol. Its IUPAC name is 4-O-[2-[1-(4-cyanophenyl)ethylideneamino]-4-[2-(4-formylcyclohexanecarbonyl)oxyethyl]-3-methylphenyl] 1-O-[4-(3-methoxy-2-methylpropoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[1-(4-cyanophenyl)ethylideneamino]-4-[2-(4-formylcyclohexanecarbonyl)oxyethyl]-3-methylphenyl] 1-O-[4-(3-methoxy-2-methylpropoxy)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID145123130
Molecular FormulaC45H52N2O9
Molecular Weight764.92 g/mol
Exact Mass764.37
IUPAC Name4-O-[2-[1-(4-cyanophenyl)ethylideneamino]-4-[2-(4-formylcyclohexanecarbonyl)oxyethyl]-3-methylphenyl] 1-O-[4-(3-methoxy-2-methylpropoxy)phenyl] cyclohexane-1,4-dicarboxylate
SMILESCOCC(C)COc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)C4CCC(C=O)CC4)c(C)c3/N=C(\C)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C45H52N2O9/c1-29(27-52-4)28-54-39-18-20-40(21-19-39)55-44(50)37-13-15-38(16-14-37)45(51)56-41-22-17-34(23-24-53-43(49)36-11-7-33(26-48)8-12-36)30(2)42(41)47-31(3)35-9-5-32(25-46)6-10-35/h5-6,9-10,17-22,26,29,33,36-38H,7-8,11-16,23-24,27-28H2,1-4H3/b47-31+
InChIKeyTUTUMNPJHNYRPD-UJVUWTAUSA-N
XLogP8.08
TPSA150.58 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.92
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[1-(4-cyanophenyl)ethylideneamino]-4-[2-(4-formylcyclohexanecarbonyl)oxyethyl]-3-methylphenyl] 1-O-[4-(3-methoxy-2-methylpropoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-[1-(4-cyanophenyl)ethylideneamino]-4-[2-(4-formylcyclohexanecarbonyl)oxyethyl]-3-methylphenyl] 1-O-[4-(3-methoxy-2-methylpropoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 145123130) is 4-O-[2-[1-(4-cyanophenyl)ethylideneamino]-4-[2-(4-formylcyclohexanecarbonyl)oxyethyl]-3-methylphenyl] 1-O-[4-(3-methoxy-2-methylpropoxy)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[1-(4-cyanophenyl)ethylideneamino]-4-[2-(4-formylcyclohexanecarbonyl)oxyethyl]-3-methylphenyl] 1-O-[4-(3-methoxy-2-methylpropoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[1-(4-cyanophenyl)ethylideneamino]-4-[2-(4-formylcyclohexanecarbonyl)oxyethyl]-3-methylphenyl] 1-O-[4-(3-methoxy-2-methylpropoxy)phenyl] cyclohexane-1,4-dicarboxylate is COCC(C)COc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)C4CCC(C=O)CC4)c(C)c3/N=C(\C)c3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-O-[2-[1-(4-cyanophenyl)ethylideneamino]-4-[2-(4-formylcyclohexanecarbonyl)oxyethyl]-3-methylphenyl] 1-O-[4-(3-methoxy-2-methylpropoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is TUTUMNPJHNYRPD-UJVUWTAUSA-N. The full InChI is InChI=1S/C45H52N2O9/c1-29(27-52-4)28-54-39-18-20-40(21-19-39)55-44(50)37-13-15-38(16-14-37)45(51)56-41-22-17-34(23-24-53-43(49)36-11-7-33(26-48)8-12-36)30(2)42(41)47-31(3)35-9-5-32(25-46)6-10-35/h5-6,9-10,17-22,26,29,33,36-38H,7-8,11-16,23-24,27-28H2,1-4H3/b47-31+.
What are the key properties of 4-O-[2-[1-(4-cyanophenyl)ethylideneamino]-4-[2-(4-formylcyclohexanecarbonyl)oxyethyl]-3-methylphenyl] 1-O-[4-(3-methoxy-2-methylpropoxy)phenyl] cyclohexane-1,4-dicarboxylate?
4-O-[2-[1-(4-cyanophenyl)ethylideneamino]-4-[2-(4-formylcyclohexanecarbonyl)oxyethyl]-3-methylphenyl] 1-O-[4-(3-methoxy-2-methylpropoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 764.92 g/mol, XLogP of 8.08, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[1-(4-cyanophenyl)ethylideneamino]-4-[2-(4-formylcyclohexanecarbonyl)oxyethyl]-3-methylphenyl] 1-O-[4-(3-methoxy-2-methylpropoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 145123130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).