[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate

C29H41FO3 — CID 14692483

IUPAC[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(O[C@@H](C)CCC)c(F)c2)cc1
InChIInChI=1S/C29H41FO3/c1-4-6-7-8-9-10-11-12-13-15-29(31)33-26-19-16-24(17-20-26)25-18-21-28(27(30)22-25)32-23(3)14-5-2/h16-23H,4-15H2,1-3H3/t23-/m0/s1
InChIKeyJJTURHDCFQTBSO-QHCPKHFHSA-N
MW456.64 g/mol
LogP8.89
Rot. Bonds16

About [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate

[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate (PubChem CID 14692483) has the molecular formula C29H41FO3 and a molecular weight of 456.64 g/mol. Its IUPAC name is [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate.

Molecular Properties

Compound Name[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate
PubChem CID14692483
Molecular FormulaC29H41FO3
Molecular Weight456.64 g/mol
Exact Mass456.30
IUPAC Name[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(O[C@@H](C)CCC)c(F)c2)cc1
InChIInChI=1S/C29H41FO3/c1-4-6-7-8-9-10-11-12-13-15-29(31)33-26-19-16-24(17-20-26)25-18-21-28(27(30)22-25)32-23(3)14-5-2/h16-23H,4-15H2,1-3H3/t23-/m0/s1
InChIKeyJJTURHDCFQTBSO-QHCPKHFHSA-N
XLogP8.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.64
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate 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-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate
CID 14692481
2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate
CID 19914230
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate
CID 54554284
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
[2-fluoro-4-(4-fluorophenyl)phenyl] pentanoate
CID 54239490
[4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate
CID 15027168
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
[2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate
CID 54235978
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate?
The IUPAC name of [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate (CID 14692483) is [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate.
What is the SMILES notation for [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate?
The canonical SMILES for [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate is CCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(O[C@@H](C)CCC)c(F)c2)cc1.
What is the InChIKey of [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate?
The InChIKey is JJTURHDCFQTBSO-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H41FO3/c1-4-6-7-8-9-10-11-12-13-15-29(31)33-26-19-16-24(17-20-26)25-18-21-28(27(30)22-25)32-23(3)14-5-2/h16-23H,4-15H2,1-3H3/t23-/m0/s1.
What are the key properties of [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate?
[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate has a molecular weight of 456.64 g/mol, XLogP of 8.89, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate is sourced from PubChem (CID 14692483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).