2-(2,6-difluorophenyl)-4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]-1,3-oxazole-5-carboxylic acid

C17H15F2NO4 — CID 143993479

IUPAC2-(2,6-difluorophenyl)-4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]-1,3-oxazole-5-carboxylic acid
SMILESCO/C(C)=C/C=C(\C)c1nc(-c2c(F)cccc2F)oc1C(=O)O
InChIInChI=1S/C17H15F2NO4/c1-9(7-8-10(2)23-3)14-15(17(21)22)24-16(20-14)13-11(18)5-4-6-12(13)19/h4-8H,1-3H3,(H,21,22)/b9-7+,10-8+
InChIKeyIPWOUDRCBGPXAJ-FIFLTTCUSA-N
MW335.31 g/mol
LogP4.27
Rot. Bonds5

About 2-(2,6-difluorophenyl)-4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]-1,3-oxazole-5-carboxylic acid

2-(2,6-difluorophenyl)-4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]-1,3-oxazole-5-carboxylic acid (PubChem CID 143993479) has the molecular formula C17H15F2NO4 and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]-1,3-oxazole-5-carboxylic acid
PubChem CID143993479
Molecular FormulaC17H15F2NO4
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name2-(2,6-difluorophenyl)-4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]-1,3-oxazole-5-carboxylic acid
SMILESCO/C(C)=C/C=C(\C)c1nc(-c2c(F)cccc2F)oc1C(=O)O
InChIInChI=1S/C17H15F2NO4/c1-9(7-8-10(2)23-3)14-15(17(21)22)24-16(20-14)13-11(18)5-4-6-12(13)19/h4-8H,1-3H3,(H,21,22)/b9-7+,10-8+
InChIKeyIPWOUDRCBGPXAJ-FIFLTTCUSA-N
XLogP4.27
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]-1,3-oxazole-5-carboxylic acid (CID 143993479) is 2-(2,6-difluorophenyl)-4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]-1,3-oxazole-5-carboxylic acid is CO/C(C)=C/C=C(\C)c1nc(-c2c(F)cccc2F)oc1C(=O)O.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]-1,3-oxazole-5-carboxylic acid?
The InChIKey is IPWOUDRCBGPXAJ-FIFLTTCUSA-N. The full InChI is InChI=1S/C17H15F2NO4/c1-9(7-8-10(2)23-3)14-15(17(21)22)24-16(20-14)13-11(18)5-4-6-12(13)19/h4-8H,1-3H3,(H,21,22)/b9-7+,10-8+.
What are the key properties of 2-(2,6-difluorophenyl)-4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]-1,3-oxazole-5-carboxylic acid?
2-(2,6-difluorophenyl)-4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]-1,3-oxazole-5-carboxylic acid has a molecular weight of 335.31 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 143993479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).