(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate

C36H46O6 — CID 14419460

IUPAC(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OC(C)C(=O)OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C36H46O6/c1-4-6-8-10-11-13-26-39-32-22-24-34(25-23-32)42-36(38)31-16-14-29(15-17-31)30-18-20-33(21-19-30)41-28(3)35(37)40-27-12-9-7-5-2/h14-25,28H,4-13,26-27H2,1-3H3
InChIKeyAWUDSIIMQSTPRG-UHFFFAOYSA-N
MW574.76 g/mol
LogP9.20
Rot. Bonds19

About (4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate

(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate (PubChem CID 14419460) has the molecular formula C36H46O6 and a molecular weight of 574.76 g/mol. Its IUPAC name is (4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate.

Molecular Properties

Compound Name(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
PubChem CID14419460
Molecular FormulaC36H46O6
Molecular Weight574.76 g/mol
Exact Mass574.33
IUPAC Name(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OC(C)C(=O)OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C36H46O6/c1-4-6-8-10-11-13-26-39-32-22-24-34(25-23-32)42-36(38)31-16-14-29(15-17-31)30-18-20-33(21-19-30)41-28(3)35(37)40-27-12-9-7-5-2/h14-25,28H,4-13,26-27H2,1-3H3
InChIKeyAWUDSIIMQSTPRG-UHFFFAOYSA-N
XLogP9.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 59.20
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'}

Analyze (4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate with MolForge

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Related Compounds

[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
[10-[4-[4-[4-(1-butoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl]phenoxy]decyl-hydroxy-methylsilyl]oxidanium
CID 142809623
[4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143009
[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071878
(2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate
CID 18637919
[4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate
CID 102214569
[4-[1-(2-butoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388009
[4-[(2R)-1-butoxy-1-oxopropan-2-yl]oxyphenyl] 4-[4-[4-[[[4-[4-[4-[4-[(2R)-1-butoxy-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl]phenoxy]butyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butoxy]phenyl]benzoate
CID 101381966
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652

Frequently Asked Questions

What is the IUPAC name of (4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate?
The IUPAC name of (4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate (CID 14419460) is (4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate.
What is the SMILES notation for (4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate?
The canonical SMILES for (4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate is CCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OC(C)C(=O)OCCCCCC)cc3)cc2)cc1.
What is the InChIKey of (4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate?
The InChIKey is AWUDSIIMQSTPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O6/c1-4-6-8-10-11-13-26-39-32-22-24-34(25-23-32)42-36(38)31-16-14-29(15-17-31)30-18-20-33(21-19-30)41-28(3)35(37)40-27-12-9-7-5-2/h14-25,28H,4-13,26-27H2,1-3H3.
What are the key properties of (4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate?
(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate has a molecular weight of 574.76 g/mol, XLogP of 9.20, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate is sourced from PubChem (CID 14419460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).