[4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate

C89H142N2O6 — CID 139908386

IUPAC[4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate
SMILESCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)c1ccc(C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)c4ccc(N(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C89H142N2O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-73-90(74-54-50-46-42-38-34-30-26-22-18-14-10-6-2)82-65-57-80(58-66-82)88(94)96-84-69-61-78(62-70-84)86(92)77-87(93)79-63-71-85(72-64-79)97-89(95)81-59-67-83(68-60-81)91(75-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h57-72H,5-56,73-77H2,1-4H3
InChIKeyCDTUIRCSIRREOC-UHFFFAOYSA-N
MW1336.12 g/mol
LogP27.56
Rot. Bonds66

About [4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate

[4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate (PubChem CID 139908386) has the molecular formula C89H142N2O6 and a molecular weight of 1336.12 g/mol. Its IUPAC name is [4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate.

Molecular Properties

Compound Name[4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate
PubChem CID139908386
Molecular FormulaC89H142N2O6
Molecular Weight1336.12 g/mol
Exact Mass1335.09
IUPAC Name[4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate
SMILESCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)c1ccc(C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)c4ccc(N(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C89H142N2O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-73-90(74-54-50-46-42-38-34-30-26-22-18-14-10-6-2)82-65-57-80(58-66-82)88(94)96-84-69-61-78(62-70-84)86(92)77-87(93)79-63-71-85(72-64-79)97-89(95)81-59-67-83(68-60-81)91(75-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h57-72H,5-56,73-77H2,1-4H3
InChIKeyCDTUIRCSIRREOC-UHFFFAOYSA-N
XLogP27.56
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds66
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001336.12
LogP ≤ 527.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[4-[4-[bis(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate
CID 139908356
[4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate
CID 139908339
[4-[3-[4-[4-[bis(2-methylpropyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-methylpropyl)amino]benzoate
CID 139908378
[4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate
CID 122542341
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-pentanoylphenyl) benzoate
CID 175812207

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate?
The IUPAC name of [4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate (CID 139908386) is [4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate.
What is the SMILES notation for [4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate?
The canonical SMILES for [4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate is CCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)c1ccc(C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)c4ccc(N(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate?
The InChIKey is CDTUIRCSIRREOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H142N2O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-73-90(74-54-50-46-42-38-34-30-26-22-18-14-10-6-2)82-65-57-80(58-66-82)88(94)96-84-69-61-78(62-70-84)86(92)77-87(93)79-63-71-85(72-64-79)97-89(95)81-59-67-83(68-60-81)91(75-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h57-72H,5-56,73-77H2,1-4H3.
What are the key properties of [4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate?
[4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate has a molecular weight of 1336.12 g/mol, XLogP of 27.56, 66 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate is sourced from PubChem (CID 139908386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).