2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid

C38H36F6O8 — CID 87538558

IUPAC2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCCCc2ccc(-c3ccc(CCCOc4ccc(OCC(=O)O)c(C)c4)cc3C(F)(F)F)c(C(F)(F)F)c2)ccc1OCC(=O)O
InChIInChI=1S/C38H36F6O8/c1-23-17-27(9-13-33(23)51-21-35(45)46)49-15-3-5-25-7-11-29(31(19-25)37(39,40)41)30-12-8-26(20-32(30)38(42,43)44)6-4-16-50-28-10-14-34(24(2)18-28)52-22-36(47)48/h7-14,17-20H,3-6,15-16,21-22H2,1-2H3,(H,45,46)(H,47,48)
InChIKeySHPVWRHRXPIVCA-UHFFFAOYSA-N
MW734.69 g/mol
LogP8.96
Rot. Bonds17

About 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid

2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid (PubChem CID 87538558) has the molecular formula C38H36F6O8 and a molecular weight of 734.69 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid
PubChem CID87538558
Molecular FormulaC38H36F6O8
Molecular Weight734.69 g/mol
Exact Mass734.23
IUPAC Name2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCCCc2ccc(-c3ccc(CCCOc4ccc(OCC(=O)O)c(C)c4)cc3C(F)(F)F)c(C(F)(F)F)c2)ccc1OCC(=O)O
InChIInChI=1S/C38H36F6O8/c1-23-17-27(9-13-33(23)51-21-35(45)46)49-15-3-5-25-7-11-29(31(19-25)37(39,40)41)30-12-8-26(20-32(30)38(42,43)44)6-4-16-50-28-10-14-34(24(2)18-28)52-22-36(47)48/h7-14,17-20H,3-6,15-16,21-22H2,1-2H3,(H,45,46)(H,47,48)
InChIKeySHPVWRHRXPIVCA-UHFFFAOYSA-N
XLogP8.96
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.69
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid (CID 87538558) is 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid is Cc1cc(OCCCc2ccc(-c3ccc(CCCOc4ccc(OCC(=O)O)c(C)c4)cc3C(F)(F)F)c(C(F)(F)F)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid?
The InChIKey is SHPVWRHRXPIVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F6O8/c1-23-17-27(9-13-33(23)51-21-35(45)46)49-15-3-5-25-7-11-29(31(19-25)37(39,40)41)30-12-8-26(20-32(30)38(42,43)44)6-4-16-50-28-10-14-34(24(2)18-28)52-22-36(47)48/h7-14,17-20H,3-6,15-16,21-22H2,1-2H3,(H,45,46)(H,47,48).
What are the key properties of 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid?
2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid has a molecular weight of 734.69 g/mol, XLogP of 8.96, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 87538558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).