4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid

C21H16F3NO4 — CID 165416598

IUPAC4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid
SMILESCC(Oc1ccc(C(=O)O)cc1C(F)(F)F)c1ccc(Oc2ccccc2)cn1
InChIInChI=1S/C21H16F3NO4/c1-13(18-9-8-16(12-25-18)29-15-5-3-2-4-6-15)28-19-10-7-14(20(26)27)11-17(19)21(22,23)24/h2-13H,1H3,(H,26,27)
InChIKeyCHNRVLJHHXUJET-UHFFFAOYSA-N
MW403.36 g/mol
LogP5.73
Rot. Bonds6

About 4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid

4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid (PubChem CID 165416598) has the molecular formula C21H16F3NO4 and a molecular weight of 403.36 g/mol. Its IUPAC name is 4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid
PubChem CID165416598
Molecular FormulaC21H16F3NO4
Molecular Weight403.36 g/mol
Exact Mass403.10
IUPAC Name4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid
SMILESCC(Oc1ccc(C(=O)O)cc1C(F)(F)F)c1ccc(Oc2ccccc2)cn1
InChIInChI=1S/C21H16F3NO4/c1-13(18-9-8-16(12-25-18)29-15-5-3-2-4-6-15)28-19-10-7-14(20(26)27)11-17(19)21(22,23)24/h2-13H,1H3,(H,26,27)
InChIKeyCHNRVLJHHXUJET-UHFFFAOYSA-N
XLogP5.73
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.36
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenoxy-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]benzamide
CID 67290329
3-methoxy-4-(1-pyridin-2-ylethoxy)benzoic acid
CID 117053449
2-(5-phenoxy-2-pyridinyl)propanamide
CID 164734618
3,4-diphenoxybenzoic acid
CID 70590459
4-methoxy-3-(1-pyrazin-2-ylethoxy)benzoic acid
CID 117053846
4-[1-(5-ethoxy-2-pyridinyl)ethoxy]-2,3-difluorobenzoic acid
CID 176879130
1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone
CID 118619612
6-[(1R)-1-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxylic acid
CID 125497910
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
CID 63320571
4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid
CID 63320445
N-methyl-1-[5-phenoxy-4-(trifluoromethyl)-2-pyridinyl]ethanamine
CID 123240855
2-(4-phenoxyphenoxy)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 67290582

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid (CID 165416598) is 4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid is CC(Oc1ccc(C(=O)O)cc1C(F)(F)F)c1ccc(Oc2ccccc2)cn1.
What is the InChIKey of 4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid?
The InChIKey is CHNRVLJHHXUJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4/c1-13(18-9-8-16(12-25-18)29-15-5-3-2-4-6-15)28-19-10-7-14(20(26)27)11-17(19)21(22,23)24/h2-13H,1H3,(H,26,27).
What are the key properties of 4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid?
4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid has a molecular weight of 403.36 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-phenoxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 165416598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).