2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid

C39H51F3O4 — CID 67899323

IUPAC2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)c(-c3ccc(OCCCCCCCCCC)c(F)c3F)c2)cc1F
InChIInChI=1S/C39H51F3O4/c1-3-5-7-9-11-13-15-17-25-45-35-23-20-30(28-34(35)40)29-19-21-32(39(43)44)33(27-29)31-22-24-36(38(42)37(31)41)46-26-18-16-14-12-10-8-6-4-2/h19-24,27-28H,3-18,25-26H2,1-2H3,(H,43,44)
InChIKeyKTPPNXIPLDFAFV-UHFFFAOYSA-N
MW640.83 g/mol
LogP12.18
Rot. Bonds23

About 2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid

2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid (PubChem CID 67899323) has the molecular formula C39H51F3O4 and a molecular weight of 640.83 g/mol. Its IUPAC name is 2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid
PubChem CID67899323
Molecular FormulaC39H51F3O4
Molecular Weight640.83 g/mol
Exact Mass640.37
IUPAC Name2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)c(-c3ccc(OCCCCCCCCCC)c(F)c3F)c2)cc1F
InChIInChI=1S/C39H51F3O4/c1-3-5-7-9-11-13-15-17-25-45-35-23-20-30(28-34(35)40)29-19-21-32(39(43)44)33(27-29)31-22-24-36(38(42)37(31)41)46-26-18-16-14-12-10-8-6-4-2/h19-24,27-28H,3-18,25-26H2,1-2H3,(H,43,44)
InChIKeyKTPPNXIPLDFAFV-UHFFFAOYSA-N
XLogP12.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 512.18
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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Related Compounds

4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
[2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid
CID 58671908
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 69110371
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate
CID 54154987
2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene
CID 125479166
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
octyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate
CID 57289455
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
octyl 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate
CID 57200249
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447

Frequently Asked Questions

What is the IUPAC name of 2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid?
The IUPAC name of 2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid (CID 67899323) is 2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid.
What is the SMILES notation for 2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid?
The canonical SMILES for 2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)c(-c3ccc(OCCCCCCCCCC)c(F)c3F)c2)cc1F.
What is the InChIKey of 2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid?
The InChIKey is KTPPNXIPLDFAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51F3O4/c1-3-5-7-9-11-13-15-17-25-45-35-23-20-30(28-34(35)40)29-19-21-32(39(43)44)33(27-29)31-22-24-36(38(42)37(31)41)46-26-18-16-14-12-10-8-6-4-2/h19-24,27-28H,3-18,25-26H2,1-2H3,(H,43,44).
What are the key properties of 2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid?
2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid has a molecular weight of 640.83 g/mol, XLogP of 12.18, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid is sourced from PubChem (CID 67899323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).