4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate

C26H31NO7 — CID 59428985

IUPAC4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate
SMILESCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OCCOC(=O)N(C)C)cc3)CC2)cc1
InChIInChI=1S/C26H31NO7/c1-18-4-10-22(11-5-18)33-24(28)19-6-8-20(9-7-19)25(29)34-23-14-12-21(13-15-23)31-16-17-32-26(30)27(2)3/h4-5,10-15,19-20H,6-9,16-17H2,1-3H3
InChIKeyCIIHMZUNWXFAQJ-UHFFFAOYSA-N
MW469.53 g/mol
LogP4.39
Rot. Bonds8

About 4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate

4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate (PubChem CID 59428985) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is 4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate
PubChem CID59428985
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate
SMILESCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OCCOC(=O)N(C)C)cc3)CC2)cc1
InChIInChI=1S/C26H31NO7/c1-18-4-10-22(11-5-18)33-24(28)19-6-8-20(9-7-19)25(29)34-23-14-12-21(13-15-23)31-16-17-32-26(30)27(2)3/h4-5,10-15,19-20H,6-9,16-17H2,1-3H3
InChIKeyCIIHMZUNWXFAQJ-UHFFFAOYSA-N
XLogP4.39
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 4-(silylmethyl)cyclohexane-1-carboxylate
CID 123331148
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
1-O-(4-methylphenyl) 4-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 162495804
[4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate
CID 54254635
ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 54498488
bis(2-phenoxyethyl) cyclohexane-1,4-dicarboxylate
CID 71382770
1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 59429050
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
[4-(4-methylphenoxy)carbonylcyclohexyl]methyl 1,2,2,5,5-pentamethylpyrrolidine-3-carboxylate
CID 138724194
(4-methylphenyl) 1-(4-methylphenyl)piperidine-4-carboxylate
CID 139337231
1-[2-(4-methylphenoxy)ethyl]piperidin-1-ium-4-carboxamide
CID 9442889

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate (CID 59428985) is 4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate is Cc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OCCOC(=O)N(C)C)cc3)CC2)cc1.
What is the InChIKey of 4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is CIIHMZUNWXFAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO7/c1-18-4-10-22(11-5-18)33-24(28)19-6-8-20(9-7-19)25(29)34-23-14-12-21(13-15-23)31-16-17-32-26(30)27(2)3/h4-5,10-15,19-20H,6-9,16-17H2,1-3H3.
What are the key properties of 4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate?
4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 469.53 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 59428985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).