2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid

C29H33FO5 — CID 142194180

IUPAC2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid
SMILESCCCCC(Cc1ccc(OCCCOc2ccc(C(O)c3ccc(F)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C29H33FO5/c1-2-3-5-24(29(32)33)20-21-6-14-26(15-7-21)34-18-4-19-35-27-16-10-23(11-17-27)28(31)22-8-12-25(30)13-9-22/h6-17,24,28,31H,2-5,18-20H2,1H3,(H,32,33)
InChIKeyVEBTZKGYBMKEEE-UHFFFAOYSA-N
MW480.58 g/mol
LogP6.19
Rot. Bonds14

About 2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid

2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid (PubChem CID 142194180) has the molecular formula C29H33FO5 and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid
PubChem CID142194180
Molecular FormulaC29H33FO5
Molecular Weight480.58 g/mol
Exact Mass480.23
IUPAC Name2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid
SMILESCCCCC(Cc1ccc(OCCCOc2ccc(C(O)c3ccc(F)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C29H33FO5/c1-2-3-5-24(29(32)33)20-21-6-14-26(15-7-21)34-18-4-19-35-27-16-10-23(11-17-27)28(31)22-8-12-25(30)13-9-22/h6-17,24,28,31H,2-5,18-20H2,1H3,(H,32,33)
InChIKeyVEBTZKGYBMKEEE-UHFFFAOYSA-N
XLogP6.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxyphenyl)-2-(4-fluorophenyl)ethanol
CID 63017882
methyl 2-[(4-fluorophenyl)methyl]hexanoate
CID 175504475
(4-butoxyphenyl)-(3,5-difluorophenyl)methanol
CID 105093285
2-[[4-[2-[[4-[4-(dimethoxymethyl)phenyl]benzoyl]amino]ethoxy]phenyl]methyl]hexanoic acid
CID 18625740
2-[(4-fluorophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181428
2-fluoro-3-(4-pentoxyphenyl)propanoic acid
CID 81358817
bis(4-octoxyphenyl)methanol
CID 139262063
3-(4-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951930
2-(2-phenoxyethyl)hexanoic acid
CID 154500059
2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484221
2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299
3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid
CID 141111710

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid?
The IUPAC name of 2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid (CID 142194180) is 2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid.
What is the SMILES notation for 2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid?
The canonical SMILES for 2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid is CCCCC(Cc1ccc(OCCCOc2ccc(C(O)c3ccc(F)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid?
The InChIKey is VEBTZKGYBMKEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FO5/c1-2-3-5-24(29(32)33)20-21-6-14-26(15-7-21)34-18-4-19-35-27-16-10-23(11-17-27)28(31)22-8-12-25(30)13-9-22/h6-17,24,28,31H,2-5,18-20H2,1H3,(H,32,33).
What are the key properties of 2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid?
2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid has a molecular weight of 480.58 g/mol, XLogP of 6.19, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-[(4-fluorophenyl)-hydroxymethyl]phenoxy]propoxy]phenyl]methyl]hexanoic acid is sourced from PubChem (CID 142194180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).