4-[2-[4-(2,5-difluorophenyl)-3-(2-methoxyethyl)phenyl]-6H-1,3-oxazin-4-yl]-2-fluorobenzoic acid

C26H20F3NO4 — CID 163676945

IUPAC4-[2-[4-(2,5-difluorophenyl)-3-(2-methoxyethyl)phenyl]-6H-1,3-oxazin-4-yl]-2-fluorobenzoic acid
SMILESCOCCc1cc(C2=NC(c3ccc(C(=O)O)c(F)c3)=CCO2)ccc1-c1cc(F)ccc1F
InChIInChI=1S/C26H20F3NO4/c1-33-10-8-15-12-17(3-5-19(15)21-14-18(27)4-7-22(21)28)25-30-24(9-11-34-25)16-2-6-20(26(31)32)23(29)13-16/h2-7,9,12-14H,8,10-11H2,1H3,(H,31,32)
InChIKeyJHMKYAVJRHOBQH-UHFFFAOYSA-N
MW467.44 g/mol
LogP5.48
Rot. Bonds7

About 4-[2-[4-(2,5-difluorophenyl)-3-(2-methoxyethyl)phenyl]-6H-1,3-oxazin-4-yl]-2-fluorobenzoic acid

4-[2-[4-(2,5-difluorophenyl)-3-(2-methoxyethyl)phenyl]-6H-1,3-oxazin-4-yl]-2-fluorobenzoic acid (PubChem CID 163676945) has the molecular formula C26H20F3NO4 and a molecular weight of 467.44 g/mol. Its IUPAC name is 4-[2-[4-(2,5-difluorophenyl)-3-(2-methoxyethyl)phenyl]-6H-1,3-oxazin-4-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-[4-(2,5-difluorophenyl)-3-(2-methoxyethyl)phenyl]-6H-1,3-oxazin-4-yl]-2-fluorobenzoic acid
PubChem CID163676945
Molecular FormulaC26H20F3NO4
Molecular Weight467.44 g/mol
Exact Mass467.13
IUPAC Name4-[2-[4-(2,5-difluorophenyl)-3-(2-methoxyethyl)phenyl]-6H-1,3-oxazin-4-yl]-2-fluorobenzoic acid
SMILESCOCCc1cc(C2=NC(c3ccc(C(=O)O)c(F)c3)=CCO2)ccc1-c1cc(F)ccc1F
InChIInChI=1S/C26H20F3NO4/c1-33-10-8-15-12-17(3-5-19(15)21-14-18(27)4-7-22(21)28)25-30-24(9-11-34-25)16-2-6-20(26(31)32)23(29)13-16/h2-7,9,12-14H,8,10-11H2,1H3,(H,31,32)
InChIKeyJHMKYAVJRHOBQH-UHFFFAOYSA-N
XLogP5.48
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,5-difluorophenyl)-3-(2-methoxyethyl)phenyl]-6H-1,3-oxazin-4-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-[4-(2,5-difluorophenyl)-3-(2-methoxyethyl)phenyl]-6H-1,3-oxazin-4-yl]-2-fluorobenzoic acid (CID 163676945) is 4-[2-[4-(2,5-difluorophenyl)-3-(2-methoxyethyl)phenyl]-6H-1,3-oxazin-4-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-[4-(2,5-difluorophenyl)-3-(2-methoxyethyl)phenyl]-6H-1,3-oxazin-4-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-[4-(2,5-difluorophenyl)-3-(2-methoxyethyl)phenyl]-6H-1,3-oxazin-4-yl]-2-fluorobenzoic acid is COCCc1cc(C2=NC(c3ccc(C(=O)O)c(F)c3)=CCO2)ccc1-c1cc(F)ccc1F.
What is the InChIKey of 4-[2-[4-(2,5-difluorophenyl)-3-(2-methoxyethyl)phenyl]-6H-1,3-oxazin-4-yl]-2-fluorobenzoic acid?
The InChIKey is JHMKYAVJRHOBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO4/c1-33-10-8-15-12-17(3-5-19(15)21-14-18(27)4-7-22(21)28)25-30-24(9-11-34-25)16-2-6-20(26(31)32)23(29)13-16/h2-7,9,12-14H,8,10-11H2,1H3,(H,31,32).
What are the key properties of 4-[2-[4-(2,5-difluorophenyl)-3-(2-methoxyethyl)phenyl]-6H-1,3-oxazin-4-yl]-2-fluorobenzoic acid?
4-[2-[4-(2,5-difluorophenyl)-3-(2-methoxyethyl)phenyl]-6H-1,3-oxazin-4-yl]-2-fluorobenzoic acid has a molecular weight of 467.44 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,5-difluorophenyl)-3-(2-methoxyethyl)phenyl]-6H-1,3-oxazin-4-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 163676945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).