4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid

C22H14ClF3N2O4 — CID 154649072

IUPAC4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIInChI=1S/C22H14ClF3N2O4/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-28-19)13-8-9-27-10-13)11-31-14-6-4-12(5-7-14)21(29)30/h1-10,27H,11H2,(H,29,30)
InChIKeyNZRBQNXUTCVFCO-UHFFFAOYSA-N
MW462.81 g/mol
LogP6.29
Rot. Bonds6

About 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid

4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid (PubChem CID 154649072) has the molecular formula C22H14ClF3N2O4 and a molecular weight of 462.81 g/mol. Its IUPAC name is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid
PubChem CID154649072
Molecular FormulaC22H14ClF3N2O4
Molecular Weight462.81 g/mol
Exact Mass462.06
IUPAC Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIInChI=1S/C22H14ClF3N2O4/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-28-19)13-8-9-27-10-13)11-31-14-6-4-12(5-7-14)21(29)30/h1-10,27H,11H2,(H,29,30)
InChIKeyNZRBQNXUTCVFCO-UHFFFAOYSA-N
XLogP6.29
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.81
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid (CID 154649072) is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid is O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1.
What is the InChIKey of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid?
The InChIKey is NZRBQNXUTCVFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O4/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-28-19)13-8-9-27-10-13)11-31-14-6-4-12(5-7-14)21(29)30/h1-10,27H,11H2,(H,29,30).
What are the key properties of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid?
4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid has a molecular weight of 462.81 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 154649072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).