4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate

C38H44O12 — CID 168764542

IUPAC4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(C(=O)OC)CC5)cc4)CC3)cc2)CC1
InChIInChI=1S/C38H44O12/c1-45-33(39)23-3-7-25(8-4-23)35(41)47-29-15-19-31(20-16-29)49-37(43)27-11-13-28(14-12-27)38(44)50-32-21-17-30(18-22-32)48-36(42)26-9-5-24(6-10-26)34(40)46-2/h15-28H,3-14H2,1-2H3
InChIKeyCHAVKPOWXVKAFU-UHFFFAOYSA-N
MW692.76 g/mol
LogP5.77
Rot. Bonds10

About 4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate

4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate (PubChem CID 168764542) has the molecular formula C38H44O12 and a molecular weight of 692.76 g/mol. Its IUPAC name is 4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
PubChem CID168764542
Molecular FormulaC38H44O12
Molecular Weight692.76 g/mol
Exact Mass692.28
IUPAC Name4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(C(=O)OC)CC5)cc4)CC3)cc2)CC1
InChIInChI=1S/C38H44O12/c1-45-33(39)23-3-7-25(8-4-23)35(41)47-29-15-19-31(20-16-29)49-37(43)27-11-13-28(14-12-27)38(44)50-32-21-17-30(18-22-32)48-36(42)26-9-5-24(6-10-26)34(40)46-2/h15-28H,3-14H2,1-2H3
InChIKeyCHAVKPOWXVKAFU-UHFFFAOYSA-N
XLogP5.77
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.76
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate
CID 144731542
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
[4-(cyclopropanecarbonylamino)phenyl] cyclopropanecarboxylate
CID 11601220
[4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate
CID 163578474
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
phenyl 4-ethylcyclohexane-1-carboxylate
CID 53401345
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
[7-(cyclopropanecarbonyloxy)naphthalen-2-yl] cyclopropanecarboxylate
CID 21495442
(4-propanoyloxyphenyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 23334818
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821
(4-acetylphenyl) cyclobutanecarboxylate
CID 10536787
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate (CID 168764542) is 4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate is COC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(C(=O)OC)CC5)cc4)CC3)cc2)CC1.
What is the InChIKey of 4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate?
The InChIKey is CHAVKPOWXVKAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O12/c1-45-33(39)23-3-7-25(8-4-23)35(41)47-29-15-19-31(20-16-29)49-37(43)27-11-13-28(14-12-27)38(44)50-32-21-17-30(18-22-32)48-36(42)26-9-5-24(6-10-26)34(40)46-2/h15-28H,3-14H2,1-2H3.
What are the key properties of 4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate?
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate has a molecular weight of 692.76 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 168764542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).