dodecyl 3-[(4-dodecoxycarbonylbenzoyl)amino]-4-(dodecylcarbamoyl)benzoate

C52H84N2O6 — CID 102199081

IUPACdodecyl 3-[(4-dodecoxycarbonylbenzoyl)amino]-4-(dodecylcarbamoyl)benzoate
SMILESCCCCCCCCCCCCNC(=O)c1ccc(C(=O)OCCCCCCCCCCCC)cc1NC(=O)c1ccc(C(=O)OCCCCCCCCCCCC)cc1
InChIInChI=1S/C52H84N2O6/c1-4-7-10-13-16-19-22-25-28-31-40-53-50(56)47-39-38-46(52(58)60-42-33-30-27-24-21-18-15-12-9-6-3)43-48(47)54-49(55)44-34-36-45(37-35-44)51(57)59-41-32-29-26-23-20-17-14-11-8-5-2/h34-39,43H,4-33,40-42H2,1-3H3,(H,53,56)(H,54,55)
InChIKeyOCFQEANDBRKOIZ-UHFFFAOYSA-N
MW833.25 g/mol
LogP14.74
Rot. Bonds38

About dodecyl 3-[(4-dodecoxycarbonylbenzoyl)amino]-4-(dodecylcarbamoyl)benzoate

dodecyl 3-[(4-dodecoxycarbonylbenzoyl)amino]-4-(dodecylcarbamoyl)benzoate (PubChem CID 102199081) has the molecular formula C52H84N2O6 and a molecular weight of 833.25 g/mol. Its IUPAC name is dodecyl 3-[(4-dodecoxycarbonylbenzoyl)amino]-4-(dodecylcarbamoyl)benzoate.

Molecular Properties

Compound Namedodecyl 3-[(4-dodecoxycarbonylbenzoyl)amino]-4-(dodecylcarbamoyl)benzoate
PubChem CID102199081
Molecular FormulaC52H84N2O6
Molecular Weight833.25 g/mol
Exact Mass832.63
IUPAC Namedodecyl 3-[(4-dodecoxycarbonylbenzoyl)amino]-4-(dodecylcarbamoyl)benzoate
SMILESCCCCCCCCCCCCNC(=O)c1ccc(C(=O)OCCCCCCCCCCCC)cc1NC(=O)c1ccc(C(=O)OCCCCCCCCCCCC)cc1
InChIInChI=1S/C52H84N2O6/c1-4-7-10-13-16-19-22-25-28-31-40-53-50(56)47-39-38-46(52(58)60-42-33-30-27-24-21-18-15-12-9-6-3)43-48(47)54-49(55)44-34-36-45(37-35-44)51(57)59-41-32-29-26-23-20-17-14-11-8-5-2/h34-39,43H,4-33,40-42H2,1-3H3,(H,53,56)(H,54,55)
InChIKeyOCFQEANDBRKOIZ-UHFFFAOYSA-N
XLogP14.74
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.25
LogP ≤ 514.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(butylcarbamoyl)benzoate
CID 71328248
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide
CID 101293122
1-N,4-N-didodecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293031
2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide
CID 101292977
2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide
CID 101292937
1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293047
2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide
CID 101292833

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[(4-dodecoxycarbonylbenzoyl)amino]-4-(dodecylcarbamoyl)benzoate?
The IUPAC name of dodecyl 3-[(4-dodecoxycarbonylbenzoyl)amino]-4-(dodecylcarbamoyl)benzoate (CID 102199081) is dodecyl 3-[(4-dodecoxycarbonylbenzoyl)amino]-4-(dodecylcarbamoyl)benzoate.
What is the SMILES notation for dodecyl 3-[(4-dodecoxycarbonylbenzoyl)amino]-4-(dodecylcarbamoyl)benzoate?
The canonical SMILES for dodecyl 3-[(4-dodecoxycarbonylbenzoyl)amino]-4-(dodecylcarbamoyl)benzoate is CCCCCCCCCCCCNC(=O)c1ccc(C(=O)OCCCCCCCCCCCC)cc1NC(=O)c1ccc(C(=O)OCCCCCCCCCCCC)cc1.
What is the InChIKey of dodecyl 3-[(4-dodecoxycarbonylbenzoyl)amino]-4-(dodecylcarbamoyl)benzoate?
The InChIKey is OCFQEANDBRKOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84N2O6/c1-4-7-10-13-16-19-22-25-28-31-40-53-50(56)47-39-38-46(52(58)60-42-33-30-27-24-21-18-15-12-9-6-3)43-48(47)54-49(55)44-34-36-45(37-35-44)51(57)59-41-32-29-26-23-20-17-14-11-8-5-2/h34-39,43H,4-33,40-42H2,1-3H3,(H,53,56)(H,54,55).
What are the key properties of dodecyl 3-[(4-dodecoxycarbonylbenzoyl)amino]-4-(dodecylcarbamoyl)benzoate?
dodecyl 3-[(4-dodecoxycarbonylbenzoyl)amino]-4-(dodecylcarbamoyl)benzoate has a molecular weight of 833.25 g/mol, XLogP of 14.74, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-[(4-dodecoxycarbonylbenzoyl)amino]-4-(dodecylcarbamoyl)benzoate is sourced from PubChem (CID 102199081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).