[4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate

C39H50O6 — CID 101100656

IUPAC[4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate
SMILESCCCCCCCCOC(C)C(=O)Oc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C39H50O6/c1-5-7-9-11-12-14-28-43-30(4)38(41)44-35-24-20-32(21-25-35)31-16-18-34(19-17-31)39(42)45-36-26-22-33(23-27-36)37(40)29(3)15-13-10-8-6-2/h16-27,29-30H,5-15,28H2,1-4H3
InChIKeyXITKCFHDUDIBFV-UHFFFAOYSA-N
MW614.82 g/mol
LogP10.03
Rot. Bonds20

About [4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate

[4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate (PubChem CID 101100656) has the molecular formula C39H50O6 and a molecular weight of 614.82 g/mol. Its IUPAC name is [4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate.

Molecular Properties

Compound Name[4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate
PubChem CID101100656
Molecular FormulaC39H50O6
Molecular Weight614.82 g/mol
Exact Mass614.36
IUPAC Name[4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate
SMILESCCCCCCCCOC(C)C(=O)Oc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C39H50O6/c1-5-7-9-11-12-14-28-43-30(4)38(41)44-35-24-20-32(21-25-35)31-16-18-34(19-17-31)39(42)45-36-26-22-33(23-27-36)37(40)29(3)15-13-10-8-6-2/h16-27,29-30H,5-15,28H2,1-4H3
InChIKeyXITKCFHDUDIBFV-UHFFFAOYSA-N
XLogP10.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 510.03
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-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
CID 14793532
4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid
CID 67843583
[4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate
CID 102334609
(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 139721949
[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate
CID 67828715
[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 20805391
[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-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
(4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate
CID 102036430
[(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-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate?
The IUPAC name of [4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate (CID 101100656) is [4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate.
What is the SMILES notation for [4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate?
The canonical SMILES for [4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate is CCCCCCCCOC(C)C(=O)Oc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate?
The InChIKey is XITKCFHDUDIBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50O6/c1-5-7-9-11-12-14-28-43-30(4)38(41)44-35-24-20-32(21-25-35)31-16-18-34(19-17-31)39(42)45-36-26-22-33(23-27-36)37(40)29(3)15-13-10-8-6-2/h16-27,29-30H,5-15,28H2,1-4H3.
What are the key properties of [4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate?
[4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate has a molecular weight of 614.82 g/mol, XLogP of 10.03, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate is sourced from PubChem (CID 101100656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).