diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate

C35H47NO6 — CID 123642108

IUPACdiethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)NC2CCC(C)CC2)c2c(C(=O)OCC)ccc(C(=O)CCCC3CCC(C)CC3)c12
InChIInChI=1S/C35H47NO6/c1-5-41-34(39)28-21-19-27(33(38)36-25-16-12-23(4)13-17-25)32-29(35(40)42-6-2)20-18-26(31(28)32)30(37)9-7-8-24-14-10-22(3)11-15-24/h18-25H,5-17H2,1-4H3,(H,36,38)
InChIKeyJFYSPRNOXBWDMO-UHFFFAOYSA-N
MW577.76 g/mol
LogP7.68
Rot. Bonds11

About diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate

diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate (PubChem CID 123642108) has the molecular formula C35H47NO6 and a molecular weight of 577.76 g/mol. Its IUPAC name is diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate
PubChem CID123642108
Molecular FormulaC35H47NO6
Molecular Weight577.76 g/mol
Exact Mass577.34
IUPAC Namediethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)NC2CCC(C)CC2)c2c(C(=O)OCC)ccc(C(=O)CCCC3CCC(C)CC3)c12
InChIInChI=1S/C35H47NO6/c1-5-41-34(39)28-21-19-27(33(38)36-25-16-12-23(4)13-17-25)32-29(35(40)42-6-2)20-18-26(31(28)32)30(37)9-7-8-24-14-10-22(3)11-15-24/h18-25H,5-17H2,1-4H3,(H,36,38)
InChIKeyJFYSPRNOXBWDMO-UHFFFAOYSA-N
XLogP7.68
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.76
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate?
The IUPAC name of diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate (CID 123642108) is diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate?
The canonical SMILES for diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate is CCOC(=O)c1ccc(C(=O)NC2CCC(C)CC2)c2c(C(=O)OCC)ccc(C(=O)CCCC3CCC(C)CC3)c12.
What is the InChIKey of diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate?
The InChIKey is JFYSPRNOXBWDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47NO6/c1-5-41-34(39)28-21-19-27(33(38)36-25-16-12-23(4)13-17-25)32-29(35(40)42-6-2)20-18-26(31(28)32)30(37)9-7-8-24-14-10-22(3)11-15-24/h18-25H,5-17H2,1-4H3,(H,36,38).
What are the key properties of diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate?
diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate has a molecular weight of 577.76 g/mol, XLogP of 7.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate is sourced from PubChem (CID 123642108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).