[4-[2,4-bis[(2,2,7,7-tetramethylazepane-4-carbonyl)oxy]phenyl]-3-(2,2,7,7-tetramethylazepane-4-carbonyl)oxyphenyl] 2,2,7,7-tetramethylazepane-4-carboxylate

C56H86N4O8 — CID 122415075

IUPAC[4-[2,4-bis[(2,2,7,7-tetramethylazepane-4-carbonyl)oxy]phenyl]-3-(2,2,7,7-tetramethylazepane-4-carbonyl)oxyphenyl] 2,2,7,7-tetramethylazepane-4-carboxylate
SMILESCC1(C)CCC(C(=O)Oc2ccc(-c3ccc(OC(=O)C4CCC(C)(C)NC(C)(C)C4)cc3OC(=O)C3CCC(C)(C)NC(C)(C)C3)c(OC(=O)C3CCC(C)(C)NC(C)(C)C3)c2)CC(C)(C)N1
InChIInChI=1S/C56H86N4O8/c1-49(2)25-21-35(31-53(9,10)57-49)45(61)65-39-17-19-41(43(29-39)67-47(63)37-23-27-51(5,6)59-55(13,14)33-37)42-20-18-40(66-46(62)36-22-26-50(3,4)58-54(11,12)32-36)30-44(42)68-48(64)38-24-28-52(7,8)60-56(15,16)34-38/h17-20,29-30,35-38,57-60H,21-28,31-34H2,1-16H3
InChIKeyNIWVPXBKJBDUJO-UHFFFAOYSA-N
MW943.32 g/mol
LogP10.76
Rot. Bonds9

About [4-[2,4-bis[(2,2,7,7-tetramethylazepane-4-carbonyl)oxy]phenyl]-3-(2,2,7,7-tetramethylazepane-4-carbonyl)oxyphenyl] 2,2,7,7-tetramethylazepane-4-carboxylate

[4-[2,4-bis[(2,2,7,7-tetramethylazepane-4-carbonyl)oxy]phenyl]-3-(2,2,7,7-tetramethylazepane-4-carbonyl)oxyphenyl] 2,2,7,7-tetramethylazepane-4-carboxylate (PubChem CID 122415075) has the molecular formula C56H86N4O8 and a molecular weight of 943.32 g/mol. Its IUPAC name is [4-[2,4-bis[(2,2,7,7-tetramethylazepane-4-carbonyl)oxy]phenyl]-3-(2,2,7,7-tetramethylazepane-4-carbonyl)oxyphenyl] 2,2,7,7-tetramethylazepane-4-carboxylate.

Molecular Properties

Compound Name[4-[2,4-bis[(2,2,7,7-tetramethylazepane-4-carbonyl)oxy]phenyl]-3-(2,2,7,7-tetramethylazepane-4-carbonyl)oxyphenyl] 2,2,7,7-tetramethylazepane-4-carboxylate
PubChem CID122415075
Molecular FormulaC56H86N4O8
Molecular Weight943.32 g/mol
Exact Mass942.64
IUPAC Name[4-[2,4-bis[(2,2,7,7-tetramethylazepane-4-carbonyl)oxy]phenyl]-3-(2,2,7,7-tetramethylazepane-4-carbonyl)oxyphenyl] 2,2,7,7-tetramethylazepane-4-carboxylate
SMILESCC1(C)CCC(C(=O)Oc2ccc(-c3ccc(OC(=O)C4CCC(C)(C)NC(C)(C)C4)cc3OC(=O)C3CCC(C)(C)NC(C)(C)C3)c(OC(=O)C3CCC(C)(C)NC(C)(C)C3)c2)CC(C)(C)N1
InChIInChI=1S/C56H86N4O8/c1-49(2)25-21-35(31-53(9,10)57-49)45(61)65-39-17-19-41(43(29-39)67-47(63)37-23-27-51(5,6)59-55(13,14)33-37)42-20-18-40(66-46(62)36-22-26-50(3,4)58-54(11,12)32-36)30-44(42)68-48(64)38-24-28-52(7,8)60-56(15,16)34-38/h17-20,29-30,35-38,57-60H,21-28,31-34H2,1-16H3
InChIKeyNIWVPXBKJBDUJO-UHFFFAOYSA-N
XLogP10.76
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.32
LogP ≤ 510.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[2,4-bis[(2,2,7,7-tetramethylazepane-4-carbonyl)oxy]phenyl]-3-(2,2,7,7-tetramethylazepane-4-carbonyl)oxyphenyl] 2,2,7,7-tetramethylazepane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2,4-bis[(2,2,7,7-tetramethylazepane-4-carbonyl)oxy]phenyl]-3-(2,2,7,7-tetramethylazepane-4-carbonyl)oxyphenyl] 2,2,7,7-tetramethylazepane-4-carboxylate?
The IUPAC name of [4-[2,4-bis[(2,2,7,7-tetramethylazepane-4-carbonyl)oxy]phenyl]-3-(2,2,7,7-tetramethylazepane-4-carbonyl)oxyphenyl] 2,2,7,7-tetramethylazepane-4-carboxylate (CID 122415075) is [4-[2,4-bis[(2,2,7,7-tetramethylazepane-4-carbonyl)oxy]phenyl]-3-(2,2,7,7-tetramethylazepane-4-carbonyl)oxyphenyl] 2,2,7,7-tetramethylazepane-4-carboxylate.
What is the SMILES notation for [4-[2,4-bis[(2,2,7,7-tetramethylazepane-4-carbonyl)oxy]phenyl]-3-(2,2,7,7-tetramethylazepane-4-carbonyl)oxyphenyl] 2,2,7,7-tetramethylazepane-4-carboxylate?
The canonical SMILES for [4-[2,4-bis[(2,2,7,7-tetramethylazepane-4-carbonyl)oxy]phenyl]-3-(2,2,7,7-tetramethylazepane-4-carbonyl)oxyphenyl] 2,2,7,7-tetramethylazepane-4-carboxylate is CC1(C)CCC(C(=O)Oc2ccc(-c3ccc(OC(=O)C4CCC(C)(C)NC(C)(C)C4)cc3OC(=O)C3CCC(C)(C)NC(C)(C)C3)c(OC(=O)C3CCC(C)(C)NC(C)(C)C3)c2)CC(C)(C)N1.
What is the InChIKey of [4-[2,4-bis[(2,2,7,7-tetramethylazepane-4-carbonyl)oxy]phenyl]-3-(2,2,7,7-tetramethylazepane-4-carbonyl)oxyphenyl] 2,2,7,7-tetramethylazepane-4-carboxylate?
The InChIKey is NIWVPXBKJBDUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H86N4O8/c1-49(2)25-21-35(31-53(9,10)57-49)45(61)65-39-17-19-41(43(29-39)67-47(63)37-23-27-51(5,6)59-55(13,14)33-37)42-20-18-40(66-46(62)36-22-26-50(3,4)58-54(11,12)32-36)30-44(42)68-48(64)38-24-28-52(7,8)60-56(15,16)34-38/h17-20,29-30,35-38,57-60H,21-28,31-34H2,1-16H3.
What are the key properties of [4-[2,4-bis[(2,2,7,7-tetramethylazepane-4-carbonyl)oxy]phenyl]-3-(2,2,7,7-tetramethylazepane-4-carbonyl)oxyphenyl] 2,2,7,7-tetramethylazepane-4-carboxylate?
[4-[2,4-bis[(2,2,7,7-tetramethylazepane-4-carbonyl)oxy]phenyl]-3-(2,2,7,7-tetramethylazepane-4-carbonyl)oxyphenyl] 2,2,7,7-tetramethylazepane-4-carboxylate has a molecular weight of 943.32 g/mol, XLogP of 10.76, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,4-bis[(2,2,7,7-tetramethylazepane-4-carbonyl)oxy]phenyl]-3-(2,2,7,7-tetramethylazepane-4-carbonyl)oxyphenyl] 2,2,7,7-tetramethylazepane-4-carboxylate is sourced from PubChem (CID 122415075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).