8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid

C28H26ClF3O4 — CID 67492873

IUPAC8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid
SMILESO=C(O)CCCCC(C=Cc1cc(F)ccc1OCc1ccccc1Cl)Cc1cc(F)c(O)c(F)c1
InChIInChI=1S/C28H26ClF3O4/c29-23-7-3-2-6-21(23)17-36-26-12-11-22(30)16-20(26)10-9-18(5-1-4-8-27(33)34)13-19-14-24(31)28(35)25(32)15-19/h2-3,6-7,9-12,14-16,18,35H,1,4-5,8,13,17H2,(H,33,34)
InChIKeyNIXUNSWSLMUXNB-UHFFFAOYSA-N
MW518.96 g/mol
LogP7.56
Rot. Bonds12

About 8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid

8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid (PubChem CID 67492873) has the molecular formula C28H26ClF3O4 and a molecular weight of 518.96 g/mol. Its IUPAC name is 8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid.

Molecular Properties

Compound Name8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid
PubChem CID67492873
Molecular FormulaC28H26ClF3O4
Molecular Weight518.96 g/mol
Exact Mass518.15
IUPAC Name8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid
SMILESO=C(O)CCCCC(C=Cc1cc(F)ccc1OCc1ccccc1Cl)Cc1cc(F)c(O)c(F)c1
InChIInChI=1S/C28H26ClF3O4/c29-23-7-3-2-6-21(23)17-36-26-12-11-22(30)16-20(26)10-9-18(5-1-4-8-27(33)34)13-19-14-24(31)28(35)25(32)15-19/h2-3,6-7,9-12,14-16,18,35H,1,4-5,8,13,17H2,(H,33,34)
InChIKeyNIXUNSWSLMUXNB-UHFFFAOYSA-N
XLogP7.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.96
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid?
The IUPAC name of 8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid (CID 67492873) is 8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid.
What is the SMILES notation for 8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid?
The canonical SMILES for 8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid is O=C(O)CCCCC(C=Cc1cc(F)ccc1OCc1ccccc1Cl)Cc1cc(F)c(O)c(F)c1.
What is the InChIKey of 8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid?
The InChIKey is NIXUNSWSLMUXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3O4/c29-23-7-3-2-6-21(23)17-36-26-12-11-22(30)16-20(26)10-9-18(5-1-4-8-27(33)34)13-19-14-24(31)28(35)25(32)15-19/h2-3,6-7,9-12,14-16,18,35H,1,4-5,8,13,17H2,(H,33,34).
What are the key properties of 8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid?
8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid has a molecular weight of 518.96 g/mol, XLogP of 7.56, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid is sourced from PubChem (CID 67492873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).