3-(1-methylimidazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

C27H23F3N2O3 — CID 58758896

IUPAC3-(1-methylimidazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCn1ccnc1C(CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C27H23F3N2O3/c1-32-14-13-31-26(32)24(16-25(33)34)20-7-11-23(12-8-20)35-17-18-3-2-4-21(15-18)19-5-9-22(10-6-19)27(28,29)30/h2-15,24H,16-17H2,1H3,(H,33,34)
InChIKeyPKWHDWJHIVRTIA-UHFFFAOYSA-N
MW480.49 g/mol
LogP6.29
Rot. Bonds8

About 3-(1-methylimidazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

3-(1-methylimidazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 58758896) has the molecular formula C27H23F3N2O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID58758896
Molecular FormulaC27H23F3N2O3
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Name3-(1-methylimidazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCn1ccnc1C(CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C27H23F3N2O3/c1-32-14-13-31-26(32)24(16-25(33)34)20-7-11-23(12-8-20)35-17-18-3-2-4-21(15-18)19-5-9-22(10-6-19)27(28,29)30/h2-15,24H,16-17H2,1H3,(H,33,34)
InChIKeyPKWHDWJHIVRTIA-UHFFFAOYSA-N
XLogP6.29
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-(1-methylimidazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (CID 58758896) is 3-(1-methylimidazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-(1-methylimidazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is Cn1ccnc1C(CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 3-(1-methylimidazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is PKWHDWJHIVRTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O3/c1-32-14-13-31-26(32)24(16-25(33)34)20-7-11-23(12-8-20)35-17-18-3-2-4-21(15-18)19-5-9-22(10-6-19)27(28,29)30/h2-15,24H,16-17H2,1H3,(H,33,34).
What are the key properties of 3-(1-methylimidazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
3-(1-methylimidazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 480.49 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 58758896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).