bis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate

C69H66N2O14 — CID 102441481

IUPACbis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCCCCC)cc5)cc4C(=O)OCc4ccc(C#N)cc4)c3C)c(C(=O)OCc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C69H66N2O14/c1-4-6-8-10-12-14-39-78-54-31-27-52(28-32-54)64(72)82-56-35-37-62(60(41-56)66(74)80-45-50-23-19-48(43-70)20-24-50)84-68(76)58-17-16-18-59(47(58)3)69(77)85-63-38-36-57(42-61(63)67(75)81-46-51-25-21-49(44-71)22-26-51)83-65(73)53-29-33-55(34-30-53)79-40-15-13-11-9-7-5-2/h16-38,41-42H,4-15,39-40,45-46H2,1-3H3
InChIKeyKRHBBSLGHVSKPC-UHFFFAOYSA-N
MW1147.29 g/mol
LogP14.81
Rot. Bonds30

About bis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate

bis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate (PubChem CID 102441481) has the molecular formula C69H66N2O14 and a molecular weight of 1147.29 g/mol. Its IUPAC name is bis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate
PubChem CID102441481
Molecular FormulaC69H66N2O14
Molecular Weight1147.29 g/mol
Exact Mass1146.45
IUPAC Namebis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCCCCC)cc5)cc4C(=O)OCc4ccc(C#N)cc4)c3C)c(C(=O)OCc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C69H66N2O14/c1-4-6-8-10-12-14-39-78-54-31-27-52(28-32-54)64(72)82-56-35-37-62(60(41-56)66(74)80-45-50-23-19-48(43-70)20-24-50)84-68(76)58-17-16-18-59(47(58)3)69(77)85-63-38-36-57(42-61(63)67(75)81-46-51-25-21-49(44-71)22-26-51)83-65(73)53-29-33-55(34-30-53)79-40-15-13-11-9-7-5-2/h16-38,41-42H,4-15,39-40,45-46H2,1-3H3
InChIKeyKRHBBSLGHVSKPC-UHFFFAOYSA-N
XLogP14.81
TPSA223.84 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.29
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate with MolForge

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Related Compounds

but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate
CID 91941188
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 91941191
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
phenyl 5-decoxy-2-(4-hydroxybenzoyl)oxybenzoate
CID 67918956
[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 59680539
[4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate
CID 102305815
(4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate
CID 43833866
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
CID 23355754
[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate
CID 23355783

Frequently Asked Questions

What is the IUPAC name of bis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate?
The IUPAC name of bis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate (CID 102441481) is bis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate.
What is the SMILES notation for bis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate?
The canonical SMILES for bis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCCCCC)cc5)cc4C(=O)OCc4ccc(C#N)cc4)c3C)c(C(=O)OCc3ccc(C#N)cc3)c2)cc1.
What is the InChIKey of bis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate?
The InChIKey is KRHBBSLGHVSKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H66N2O14/c1-4-6-8-10-12-14-39-78-54-31-27-52(28-32-54)64(72)82-56-35-37-62(60(41-56)66(74)80-45-50-23-19-48(43-70)20-24-50)84-68(76)58-17-16-18-59(47(58)3)69(77)85-63-38-36-57(42-61(63)67(75)81-46-51-25-21-49(44-71)22-26-51)83-65(73)53-29-33-55(34-30-53)79-40-15-13-11-9-7-5-2/h16-38,41-42H,4-15,39-40,45-46H2,1-3H3.
What are the key properties of bis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate?
bis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate has a molecular weight of 1147.29 g/mol, XLogP of 14.81, 30 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 102441481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).