[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate

C31H36O6 — CID 101111531

IUPAC[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OCCC)cc3)cc2)cc1
InChIInChI=1S/C31H36O6/c1-3-5-6-7-8-9-23-35-26-14-10-24(11-15-26)30(32)36-28-16-12-25(13-17-28)31(33)37-29-20-18-27(19-21-29)34-22-4-2/h10-21H,3-9,22-23H2,1-2H3
InChIKeyLUIPOYPIPJNVTG-UHFFFAOYSA-N
MW504.62 g/mol
LogP7.65
Rot. Bonds15

About [4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate

[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate (PubChem CID 101111531) has the molecular formula C31H36O6 and a molecular weight of 504.62 g/mol. Its IUPAC name is [4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
PubChem CID101111531
Molecular FormulaC31H36O6
Molecular Weight504.62 g/mol
Exact Mass504.25
IUPAC Name[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OCCC)cc3)cc2)cc1
InChIInChI=1S/C31H36O6/c1-3-5-6-7-8-9-23-35-26-14-10-24(11-15-26)30(32)36-28-16-12-25(13-17-28)31(33)37-29-20-18-27(19-21-29)34-22-4-2/h10-21H,3-9,22-23H2,1-2H3
InChIKeyLUIPOYPIPJNVTG-UHFFFAOYSA-N
XLogP7.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(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-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689

Frequently Asked Questions

What is the IUPAC name of [4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate?
The IUPAC name of [4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate (CID 101111531) is [4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate?
The canonical SMILES for [4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate?
The InChIKey is LUIPOYPIPJNVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O6/c1-3-5-6-7-8-9-23-35-26-14-10-24(11-15-26)30(32)36-28-16-12-25(13-17-28)31(33)37-29-20-18-27(19-21-29)34-22-4-2/h10-21H,3-9,22-23H2,1-2H3.
What are the key properties of [4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate?
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate has a molecular weight of 504.62 g/mol, XLogP of 7.65, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate is sourced from PubChem (CID 101111531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).