2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid

C33H24F3NO4 — CID 91433763

IUPAC2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2[nH]cc(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c2OCc2ccccc2)cc1
InChIInChI=1S/C33H24F3NO4/c34-33(35,36)25-16-14-23(15-17-25)26-8-4-5-9-27(26)31(40)28-19-37-30(24-12-10-21(11-13-24)18-29(38)39)32(28)41-20-22-6-2-1-3-7-22/h1-17,19,37H,18,20H2,(H,38,39)
InChIKeyATPXUQLAOIDDAZ-UHFFFAOYSA-N
MW555.55 g/mol
LogP7.80
Rot. Bonds9

About 2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid

2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid (PubChem CID 91433763) has the molecular formula C33H24F3NO4 and a molecular weight of 555.55 g/mol. Its IUPAC name is 2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
PubChem CID91433763
Molecular FormulaC33H24F3NO4
Molecular Weight555.55 g/mol
Exact Mass555.17
IUPAC Name2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2[nH]cc(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c2OCc2ccccc2)cc1
InChIInChI=1S/C33H24F3NO4/c34-33(35,36)25-16-14-23(15-17-25)26-8-4-5-9-27(26)31(40)28-19-37-30(24-12-10-21(11-13-24)18-29(38)39)32(28)41-20-22-6-2-1-3-7-22/h1-17,19,37H,18,20H2,(H,38,39)
InChIKeyATPXUQLAOIDDAZ-UHFFFAOYSA-N
XLogP7.80
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
CID 91169671
2-[4-[3-(2-methylpropyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
CID 90769056
2-[4-[3-(diethylcarbamoyl)-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid
CID 90952616
[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate
CID 91400619
2-[3-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 23130330
2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 90719564
2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 91312741
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462
2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 90737113
2-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 171369391
2,2-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 16680132
2-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 172993950

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid (CID 91433763) is 2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2[nH]cc(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c2OCc2ccccc2)cc1.
What is the InChIKey of 2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid?
The InChIKey is ATPXUQLAOIDDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F3NO4/c34-33(35,36)25-16-14-23(15-17-25)26-8-4-5-9-27(26)31(40)28-19-37-30(24-12-10-21(11-13-24)18-29(38)39)32(28)41-20-22-6-2-1-3-7-22/h1-17,19,37H,18,20H2,(H,38,39).
What are the key properties of 2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid?
2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid has a molecular weight of 555.55 g/mol, XLogP of 7.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-phenylmethoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetic acid is sourced from PubChem (CID 91433763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).