bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate

C65H80O13 — CID 102179326

IUPACbis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(OC(=O)c2ccc(OC(=O)c3cc(OC)cc(C(=O)Oc4ccc(C(=O)Oc5ccc(C(=O)OCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C65H80O13/c1-4-6-8-10-12-14-16-18-20-22-24-26-44-73-60(66)49-28-36-55(37-29-49)75-62(68)51-32-40-57(41-33-51)77-64(70)53-46-54(48-59(47-53)72-3)65(71)78-58-42-34-52(35-43-58)63(69)76-56-38-30-50(31-39-56)61(67)74-45-27-25-23-21-19-17-15-13-11-9-7-5-2/h28-43,46-48H,4-27,44-45H2,1-3H3
InChIKeyNZTLDNCGGOSGKA-UHFFFAOYSA-N
MW1069.34 g/mol
LogP16.29
Rot. Bonds37

About bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate

bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate (PubChem CID 102179326) has the molecular formula C65H80O13 and a molecular weight of 1069.34 g/mol. Its IUPAC name is bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate
PubChem CID102179326
Molecular FormulaC65H80O13
Molecular Weight1069.34 g/mol
Exact Mass1068.56
IUPAC Namebis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(OC(=O)c2ccc(OC(=O)c3cc(OC)cc(C(=O)Oc4ccc(C(=O)Oc5ccc(C(=O)OCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C65H80O13/c1-4-6-8-10-12-14-16-18-20-22-24-26-44-73-60(66)49-28-36-55(37-29-49)75-62(68)51-32-40-57(41-33-51)77-64(70)53-46-54(48-59(47-53)72-3)65(71)78-58-42-34-52(35-43-58)63(69)76-56-38-30-50(31-39-56)61(67)74-45-27-25-23-21-19-17-15-13-11-9-7-5-2/h28-43,46-48H,4-27,44-45H2,1-3H3
InChIKeyNZTLDNCGGOSGKA-UHFFFAOYSA-N
XLogP16.29
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.34
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740458
icosyl 4-methoxybenzoate
CID 71438594
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate
CID 102582607
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91736924
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate?
The IUPAC name of bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate (CID 102179326) is bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate.
What is the SMILES notation for bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate?
The canonical SMILES for bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate is CCCCCCCCCCCCCCOC(=O)c1ccc(OC(=O)c2ccc(OC(=O)c3cc(OC)cc(C(=O)Oc4ccc(C(=O)Oc5ccc(C(=O)OCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate?
The InChIKey is NZTLDNCGGOSGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H80O13/c1-4-6-8-10-12-14-16-18-20-22-24-26-44-73-60(66)49-28-36-55(37-29-49)75-62(68)51-32-40-57(41-33-51)77-64(70)53-46-54(48-59(47-53)72-3)65(71)78-58-42-34-52(35-43-58)63(69)76-56-38-30-50(31-39-56)61(67)74-45-27-25-23-21-19-17-15-13-11-9-7-5-2/h28-43,46-48H,4-27,44-45H2,1-3H3.
What are the key properties of bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate?
bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate has a molecular weight of 1069.34 g/mol, XLogP of 16.29, 37 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 102179326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).