[4-[4-[4-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxycyclohexanecarbonyl]oxy-6-pyridin-3-ylnaphthalen-1-yl]oxycarbonylcyclohexyl] 4-(4-ethylcyclohexanecarbonyl)oxybenzoate

C61H67NO12 — CID 118359487

IUPAC[4-[4-[4-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxycyclohexanecarbonyl]oxy-6-pyridin-3-ylnaphthalen-1-yl]oxycarbonylcyclohexyl] 4-(4-ethylcyclohexanecarbonyl)oxybenzoate
SMILESCCC1CCC(C(=O)Oc2ccc(C(=O)OC3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(OC(=O)c6ccc(OC(=O)C7CCC(CC)CC7)cc6)CC5)c5cc(-c6cccnc6)ccc45)CC3)cc2)CC1
InChIInChI=1S/C61H67NO12/c1-3-38-7-11-40(12-8-38)56(63)69-48-24-15-42(16-25-48)58(65)71-50-28-19-44(20-29-50)60(67)73-54-33-34-55(53-36-46(23-32-52(53)54)47-6-5-35-62-37-47)74-61(68)45-21-30-51(31-22-45)72-59(66)43-17-26-49(27-18-43)70-57(64)41-13-9-39(4-2)10-14-41/h5-6,15-18,23-27,32-41,44-45,50-51H,3-4,7-14,19-22,28-31H2,1-2H3
InChIKeyHRMASXHJMXIEOX-UHFFFAOYSA-N
MW1006.20 g/mol
LogP12.79
Rot. Bonds15

About [4-[4-[4-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxycyclohexanecarbonyl]oxy-6-pyridin-3-ylnaphthalen-1-yl]oxycarbonylcyclohexyl] 4-(4-ethylcyclohexanecarbonyl)oxybenzoate

[4-[4-[4-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxycyclohexanecarbonyl]oxy-6-pyridin-3-ylnaphthalen-1-yl]oxycarbonylcyclohexyl] 4-(4-ethylcyclohexanecarbonyl)oxybenzoate (PubChem CID 118359487) has the molecular formula C61H67NO12 and a molecular weight of 1006.20 g/mol. Its IUPAC name is [4-[4-[4-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxycyclohexanecarbonyl]oxy-6-pyridin-3-ylnaphthalen-1-yl]oxycarbonylcyclohexyl] 4-(4-ethylcyclohexanecarbonyl)oxybenzoate.

Molecular Properties

Compound Name[4-[4-[4-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxycyclohexanecarbonyl]oxy-6-pyridin-3-ylnaphthalen-1-yl]oxycarbonylcyclohexyl] 4-(4-ethylcyclohexanecarbonyl)oxybenzoate
PubChem CID118359487
Molecular FormulaC61H67NO12
Molecular Weight1006.20 g/mol
Exact Mass1005.47
IUPAC Name[4-[4-[4-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxycyclohexanecarbonyl]oxy-6-pyridin-3-ylnaphthalen-1-yl]oxycarbonylcyclohexyl] 4-(4-ethylcyclohexanecarbonyl)oxybenzoate
SMILESCCC1CCC(C(=O)Oc2ccc(C(=O)OC3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(OC(=O)c6ccc(OC(=O)C7CCC(CC)CC7)cc6)CC5)c5cc(-c6cccnc6)ccc45)CC3)cc2)CC1
InChIInChI=1S/C61H67NO12/c1-3-38-7-11-40(12-8-38)56(63)69-48-24-15-42(16-25-48)58(65)71-50-28-19-44(20-29-50)60(67)73-54-33-34-55(53-36-46(23-32-52(53)54)47-6-5-35-62-37-47)74-61(68)45-21-30-51(31-22-45)72-59(66)43-17-26-49(27-18-43)70-57(64)41-13-9-39(4-2)10-14-41/h5-6,15-18,23-27,32-41,44-45,50-51H,3-4,7-14,19-22,28-31H2,1-2H3
InChIKeyHRMASXHJMXIEOX-UHFFFAOYSA-N
XLogP12.79
TPSA170.69 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.20
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[4-[4-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxycyclohexanecarbonyl]oxy-6-pyridin-3-ylnaphthalen-1-yl]oxycarbonylcyclohexyl] 4-(4-ethylcyclohexanecarbonyl)oxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxycyclohexanecarbonyl]oxy-6-pyridin-3-ylnaphthalen-1-yl]oxycarbonylcyclohexyl] 4-(4-ethylcyclohexanecarbonyl)oxybenzoate?
The IUPAC name of [4-[4-[4-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxycyclohexanecarbonyl]oxy-6-pyridin-3-ylnaphthalen-1-yl]oxycarbonylcyclohexyl] 4-(4-ethylcyclohexanecarbonyl)oxybenzoate (CID 118359487) is [4-[4-[4-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxycyclohexanecarbonyl]oxy-6-pyridin-3-ylnaphthalen-1-yl]oxycarbonylcyclohexyl] 4-(4-ethylcyclohexanecarbonyl)oxybenzoate.
What is the SMILES notation for [4-[4-[4-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxycyclohexanecarbonyl]oxy-6-pyridin-3-ylnaphthalen-1-yl]oxycarbonylcyclohexyl] 4-(4-ethylcyclohexanecarbonyl)oxybenzoate?
The canonical SMILES for [4-[4-[4-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxycyclohexanecarbonyl]oxy-6-pyridin-3-ylnaphthalen-1-yl]oxycarbonylcyclohexyl] 4-(4-ethylcyclohexanecarbonyl)oxybenzoate is CCC1CCC(C(=O)Oc2ccc(C(=O)OC3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(OC(=O)c6ccc(OC(=O)C7CCC(CC)CC7)cc6)CC5)c5cc(-c6cccnc6)ccc45)CC3)cc2)CC1.
What is the InChIKey of [4-[4-[4-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxycyclohexanecarbonyl]oxy-6-pyridin-3-ylnaphthalen-1-yl]oxycarbonylcyclohexyl] 4-(4-ethylcyclohexanecarbonyl)oxybenzoate?
The InChIKey is HRMASXHJMXIEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H67NO12/c1-3-38-7-11-40(12-8-38)56(63)69-48-24-15-42(16-25-48)58(65)71-50-28-19-44(20-29-50)60(67)73-54-33-34-55(53-36-46(23-32-52(53)54)47-6-5-35-62-37-47)74-61(68)45-21-30-51(31-22-45)72-59(66)43-17-26-49(27-18-43)70-57(64)41-13-9-39(4-2)10-14-41/h5-6,15-18,23-27,32-41,44-45,50-51H,3-4,7-14,19-22,28-31H2,1-2H3.
What are the key properties of [4-[4-[4-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxycyclohexanecarbonyl]oxy-6-pyridin-3-ylnaphthalen-1-yl]oxycarbonylcyclohexyl] 4-(4-ethylcyclohexanecarbonyl)oxybenzoate?
[4-[4-[4-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxycyclohexanecarbonyl]oxy-6-pyridin-3-ylnaphthalen-1-yl]oxycarbonylcyclohexyl] 4-(4-ethylcyclohexanecarbonyl)oxybenzoate has a molecular weight of 1006.20 g/mol, XLogP of 12.79, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxycyclohexanecarbonyl]oxy-6-pyridin-3-ylnaphthalen-1-yl]oxycarbonylcyclohexyl] 4-(4-ethylcyclohexanecarbonyl)oxybenzoate is sourced from PubChem (CID 118359487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).