2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid

C34H30F4O6 — CID 11763391

IUPAC2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(F)cc2F)ccc1OCCCCCCCCOc1ccc(-c2ccc(F)cc2F)cc1C(=O)O
InChIInChI=1S/C34H30F4O6/c35-23-9-11-25(29(37)19-23)21-7-13-31(27(17-21)33(39)40)43-15-5-3-1-2-4-6-16-44-32-14-8-22(18-28(32)34(41)42)26-12-10-24(36)20-30(26)38/h7-14,17-20H,1-6,15-16H2,(H,39,40)(H,41,42)
InChIKeyXTJZALJBALUHIA-UHFFFAOYSA-N
MW610.60 g/mol
LogP8.77
Rot. Bonds15

About 2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid

2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid (PubChem CID 11763391) has the molecular formula C34H30F4O6 and a molecular weight of 610.60 g/mol. Its IUPAC name is 2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid
PubChem CID11763391
Molecular FormulaC34H30F4O6
Molecular Weight610.60 g/mol
Exact Mass610.20
IUPAC Name2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(F)cc2F)ccc1OCCCCCCCCOc1ccc(-c2ccc(F)cc2F)cc1C(=O)O
InChIInChI=1S/C34H30F4O6/c35-23-9-11-25(29(37)19-23)21-7-13-31(27(17-21)33(39)40)43-15-5-3-1-2-4-6-16-44-32-14-8-22(18-28(32)34(41)42)26-12-10-24(36)20-30(26)38/h7-14,17-20H,1-6,15-16H2,(H,39,40)(H,41,42)
InChIKeyXTJZALJBALUHIA-UHFFFAOYSA-N
XLogP8.77
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.60
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid with MolForge

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Related Compounds

2-acetyloxy-5-(2,4-difluorophenyl)benzoic acid
CID 10447030
5-fluoro-2-(5-hydroxypentoxy)benzoic acid
CID 115297887
5-(2,4-difluorophenyl)-2-fluorobenzoic acid
CID 53211194
5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid
CID 144552933
5-fluoro-2-nonoxybenzoic acid
CID 115297915
5-[2-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-4-fluorophenyl]-2-hydroxybenzoic acid
CID 154572888
(3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 139024958
5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid
CID 145031901
5-(2,4-difluorophenyl)-2-propylbenzoic acid
CID 130399404
5-(2-acetylphenyl)-2-nonoxybenzoic acid
CID 171991081
5-(4-fluorophenyl)-2-prop-2-enoxybenzoic acid
CID 21416446
2-(carboxymethoxy)-5-fluorobenzoic acid
CID 13013035

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid?
The IUPAC name of 2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid (CID 11763391) is 2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid.
What is the SMILES notation for 2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid?
The canonical SMILES for 2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid is O=C(O)c1cc(-c2ccc(F)cc2F)ccc1OCCCCCCCCOc1ccc(-c2ccc(F)cc2F)cc1C(=O)O.
What is the InChIKey of 2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid?
The InChIKey is XTJZALJBALUHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F4O6/c35-23-9-11-25(29(37)19-23)21-7-13-31(27(17-21)33(39)40)43-15-5-3-1-2-4-6-16-44-32-14-8-22(18-28(32)34(41)42)26-12-10-24(36)20-30(26)38/h7-14,17-20H,1-6,15-16H2,(H,39,40)(H,41,42).
What are the key properties of 2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid?
2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid has a molecular weight of 610.60 g/mol, XLogP of 8.77, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid is sourced from PubChem (CID 11763391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).