[4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate

C35H42O6 — CID 19810040

IUPAC[4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)OC(=O)CCCC)cc3)cc2)cc1
InChIInChI=1S/C35H42O6/c1-4-6-8-9-10-11-25-39-31-21-17-28(18-22-31)27-13-15-30(16-14-27)35(38)41-32-23-19-29(20-24-32)34(37)26(3)40-33(36)12-7-5-2/h13-24,26H,4-12,25H2,1-3H3
InChIKeyZRXWUWOIXXNLNV-UHFFFAOYSA-N
MW558.72 g/mol
LogP8.62
Rot. Bonds17

About [4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate

[4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate (PubChem CID 19810040) has the molecular formula C35H42O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is [4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate
PubChem CID19810040
Molecular FormulaC35H42O6
Molecular Weight558.72 g/mol
Exact Mass558.30
IUPAC Name[4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)OC(=O)CCCC)cc3)cc2)cc1
InChIInChI=1S/C35H42O6/c1-4-6-8-9-10-11-25-39-31-21-17-28(18-22-31)27-13-15-30(16-14-27)35(38)41-32-23-19-29(20-24-32)34(37)26(3)40-33(36)12-7-5-2/h13-24,26H,4-12,25H2,1-3H3
InChIKeyZRXWUWOIXXNLNV-UHFFFAOYSA-N
XLogP8.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 58.62
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-(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
[4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 19810097
(2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate
CID 18637919
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate
CID 19810151
[4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
CID 19810067
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of [4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate?
The IUPAC name of [4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate (CID 19810040) is [4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for [4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for [4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)OC(=O)CCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate?
The InChIKey is ZRXWUWOIXXNLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O6/c1-4-6-8-9-10-11-25-39-31-21-17-28(18-22-31)27-13-15-30(16-14-27)35(38)41-32-23-19-29(20-24-32)34(37)26(3)40-33(36)12-7-5-2/h13-24,26H,4-12,25H2,1-3H3.
What are the key properties of [4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate?
[4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate has a molecular weight of 558.72 g/mol, XLogP of 8.62, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-pentanoyloxypropanoyl)phenyl] 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 19810040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).