2-[4-[[3-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid

C31H28F3NO4 — CID 59007667

IUPAC2-[4-[[3-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCc2cc(-c3ccc(N(C)C)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=1S/C31H28F3NO4/c1-20-14-28(12-13-29(20)39-19-30(36)37)38-18-21-15-24(22-4-8-26(9-5-22)31(32,33)34)17-25(16-21)23-6-10-27(11-7-23)35(2)3/h4-17H,18-19H2,1-3H3,(H,36,37)
InChIKeyMBFCHZRBICNUII-UHFFFAOYSA-N
MW535.56 g/mol
LogP7.46
Rot. Bonds9

About 2-[4-[[3-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid

2-[4-[[3-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 59007667) has the molecular formula C31H28F3NO4 and a molecular weight of 535.56 g/mol. Its IUPAC name is 2-[4-[[3-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID59007667
Molecular FormulaC31H28F3NO4
Molecular Weight535.56 g/mol
Exact Mass535.20
IUPAC Name2-[4-[[3-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCc2cc(-c3ccc(N(C)C)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=1S/C31H28F3NO4/c1-20-14-28(12-13-29(20)39-19-30(36)37)38-18-21-15-24(22-4-8-26(9-5-22)31(32,33)34)17-25(16-21)23-6-10-27(11-7-23)35(2)3/h4-17H,18-19H2,1-3H3,(H,36,37)
InChIKeyMBFCHZRBICNUII-UHFFFAOYSA-N
XLogP7.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid (CID 59007667) is 2-[4-[[3-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid is Cc1cc(OCc2cc(-c3ccc(N(C)C)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[3-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is MBFCHZRBICNUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3NO4/c1-20-14-28(12-13-29(20)39-19-30(36)37)38-18-21-15-24(22-4-8-26(9-5-22)31(32,33)34)17-25(16-21)23-6-10-27(11-7-23)35(2)3/h4-17H,18-19H2,1-3H3,(H,36,37).
What are the key properties of 2-[4-[[3-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[3-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 535.56 g/mol, XLogP of 7.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-(dimethylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 59007667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).