[4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate

C27H35FO4 — CID 59933324

IUPAC[4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CCCO3)cc2)cc1F
InChIInChI=1S/C27H35FO4/c1-2-3-4-5-6-7-8-9-18-30-25-17-14-22(20-24(25)28)21-12-15-23(16-13-21)32-27(29)26-11-10-19-31-26/h12-17,20,26H,2-11,18-19H2,1H3
InChIKeyWMCPGLWGAIQEPI-UHFFFAOYSA-N
MW442.57 g/mol
LogP7.10
Rot. Bonds13

About [4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate

[4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate (PubChem CID 59933324) has the molecular formula C27H35FO4 and a molecular weight of 442.57 g/mol. Its IUPAC name is [4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate.

Molecular Properties

Compound Name[4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate
PubChem CID59933324
Molecular FormulaC27H35FO4
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name[4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CCCO3)cc2)cc1F
InChIInChI=1S/C27H35FO4/c1-2-3-4-5-6-7-8-9-18-30-25-17-14-22(20-24(25)28)21-12-15-23(16-13-21)32-27(29)26-11-10-19-31-26/h12-17,20,26H,2-11,18-19H2,1H3
InChIKeyWMCPGLWGAIQEPI-UHFFFAOYSA-N
XLogP7.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate
CID 59933315
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 67897585
(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57229825
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate
CID 54154987
4-(4-cyclohexylphenyl)-2-fluoro-1-octoxybenzene
CID 173349723
[4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate
CID 57267932
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate
CID 19430949
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295

Frequently Asked Questions

What is the IUPAC name of [4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate?
The IUPAC name of [4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate (CID 59933324) is [4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate.
What is the SMILES notation for [4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate?
The canonical SMILES for [4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate is CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CCCO3)cc2)cc1F.
What is the InChIKey of [4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate?
The InChIKey is WMCPGLWGAIQEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FO4/c1-2-3-4-5-6-7-8-9-18-30-25-17-14-22(20-24(25)28)21-12-15-23(16-13-21)32-27(29)26-11-10-19-31-26/h12-17,20,26H,2-11,18-19H2,1H3.
What are the key properties of [4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate?
[4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate has a molecular weight of 442.57 g/mol, XLogP of 7.10, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate is sourced from PubChem (CID 59933324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).