[3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate

C38H55FO6 — CID 95242609

IUPAC[3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C38H55FO6/c1-4-6-8-10-12-14-19-23-36(40)43-28-33(29-44-37(41)24-20-15-13-11-9-7-5-2)45-38(42)30(3)32-25-26-34(35(39)27-32)31-21-17-16-18-22-31/h16-18,21-22,25-27,30,33H,4-15,19-20,23-24,28-29H2,1-3H3/t30-/m0/s1
InChIKeyHUYMYDSMUYQDRB-PMERELPUSA-N
MW626.85 g/mol
LogP9.88
Rot. Bonds24

About [3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate

[3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate (PubChem CID 95242609) has the molecular formula C38H55FO6 and a molecular weight of 626.85 g/mol. Its IUPAC name is [3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate.

Molecular Properties

Compound Name[3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate
PubChem CID95242609
Molecular FormulaC38H55FO6
Molecular Weight626.85 g/mol
Exact Mass626.40
IUPAC Name[3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C38H55FO6/c1-4-6-8-10-12-14-19-23-36(40)43-28-33(29-44-37(41)24-20-15-13-11-9-7-5-2)45-38(42)30(3)32-25-26-34(35(39)27-32)31-21-17-16-18-22-31/h16-18,21-22,25-27,30,33H,4-15,19-20,23-24,28-29H2,1-3H3/t30-/m0/s1
InChIKeyHUYMYDSMUYQDRB-PMERELPUSA-N
XLogP9.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.85
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate 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

[(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate
CID 139790255
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid
CID 174803768
[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-3-octadecanoyloxypropyl] octadecanoate
CID 11193686
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 52936826
1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate
CID 139693617
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid
CID 176915568
[2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate
CID 14747063
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate
CID 174216214
[(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate
CID 70839933

Frequently Asked Questions

What is the IUPAC name of [3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate?
The IUPAC name of [3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate (CID 95242609) is [3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate.
What is the SMILES notation for [3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate?
The canonical SMILES for [3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate is CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of [3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate?
The InChIKey is HUYMYDSMUYQDRB-PMERELPUSA-N. The full InChI is InChI=1S/C38H55FO6/c1-4-6-8-10-12-14-19-23-36(40)43-28-33(29-44-37(41)24-20-15-13-11-9-7-5-2)45-38(42)30(3)32-25-26-34(35(39)27-32)31-21-17-16-18-22-31/h16-18,21-22,25-27,30,33H,4-15,19-20,23-24,28-29H2,1-3H3/t30-/m0/s1.
What are the key properties of [3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate?
[3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate has a molecular weight of 626.85 g/mol, XLogP of 9.88, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate is sourced from PubChem (CID 95242609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).