3-[2-[6-[3-(3,5-difluorophenyl)-5-(methoxymethyl)phenoxy]hexyl]phenyl]propanoic acid

C29H32F2O4 — CID 141274588

IUPAC3-[2-[6-[3-(3,5-difluorophenyl)-5-(methoxymethyl)phenoxy]hexyl]phenyl]propanoic acid
SMILESCOCc1cc(OCCCCCCc2ccccc2CCC(=O)O)cc(-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C29H32F2O4/c1-34-20-21-14-24(25-16-26(30)19-27(31)17-25)18-28(15-21)35-13-7-3-2-4-8-22-9-5-6-10-23(22)11-12-29(32)33/h5-6,9-10,14-19H,2-4,7-8,11-13,20H2,1H3,(H,32,33)
InChIKeyWPANJMTYTGDEHP-UHFFFAOYSA-N
MW482.57 g/mol
LogP6.98
Rot. Bonds14

About 3-[2-[6-[3-(3,5-difluorophenyl)-5-(methoxymethyl)phenoxy]hexyl]phenyl]propanoic acid

3-[2-[6-[3-(3,5-difluorophenyl)-5-(methoxymethyl)phenoxy]hexyl]phenyl]propanoic acid (PubChem CID 141274588) has the molecular formula C29H32F2O4 and a molecular weight of 482.57 g/mol. Its IUPAC name is 3-[2-[6-[3-(3,5-difluorophenyl)-5-(methoxymethyl)phenoxy]hexyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[6-[3-(3,5-difluorophenyl)-5-(methoxymethyl)phenoxy]hexyl]phenyl]propanoic acid
PubChem CID141274588
Molecular FormulaC29H32F2O4
Molecular Weight482.57 g/mol
Exact Mass482.23
IUPAC Name3-[2-[6-[3-(3,5-difluorophenyl)-5-(methoxymethyl)phenoxy]hexyl]phenyl]propanoic acid
SMILESCOCc1cc(OCCCCCCc2ccccc2CCC(=O)O)cc(-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C29H32F2O4/c1-34-20-21-14-24(25-16-26(30)19-27(31)17-25)18-28(15-21)35-13-7-3-2-4-8-22-9-5-6-10-23(22)11-12-29(32)33/h5-6,9-10,14-19H,2-4,7-8,11-13,20H2,1H3,(H,32,33)
InChIKeyWPANJMTYTGDEHP-UHFFFAOYSA-N
XLogP6.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[3-(3,5-difluorophenyl)-5-(methoxymethyl)phenoxy]hexyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[6-[3-(3,5-difluorophenyl)-5-(methoxymethyl)phenoxy]hexyl]phenyl]propanoic acid (CID 141274588) is 3-[2-[6-[3-(3,5-difluorophenyl)-5-(methoxymethyl)phenoxy]hexyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[6-[3-(3,5-difluorophenyl)-5-(methoxymethyl)phenoxy]hexyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[6-[3-(3,5-difluorophenyl)-5-(methoxymethyl)phenoxy]hexyl]phenyl]propanoic acid is COCc1cc(OCCCCCCc2ccccc2CCC(=O)O)cc(-c2cc(F)cc(F)c2)c1.
What is the InChIKey of 3-[2-[6-[3-(3,5-difluorophenyl)-5-(methoxymethyl)phenoxy]hexyl]phenyl]propanoic acid?
The InChIKey is WPANJMTYTGDEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2O4/c1-34-20-21-14-24(25-16-26(30)19-27(31)17-25)18-28(15-21)35-13-7-3-2-4-8-22-9-5-6-10-23(22)11-12-29(32)33/h5-6,9-10,14-19H,2-4,7-8,11-13,20H2,1H3,(H,32,33).
What are the key properties of 3-[2-[6-[3-(3,5-difluorophenyl)-5-(methoxymethyl)phenoxy]hexyl]phenyl]propanoic acid?
3-[2-[6-[3-(3,5-difluorophenyl)-5-(methoxymethyl)phenoxy]hexyl]phenyl]propanoic acid has a molecular weight of 482.57 g/mol, XLogP of 6.98, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[3-(3,5-difluorophenyl)-5-(methoxymethyl)phenoxy]hexyl]phenyl]propanoic acid is sourced from PubChem (CID 141274588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).