2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid

C21H20F2N2O5 — CID 59179206

IUPAC2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid
SMILESCCOc1cc(N(Cc2cnco2)c2ccc(CC(=O)O)cc2)ccc1OC(F)F
InChIInChI=1S/C21H20F2N2O5/c1-2-28-19-10-16(7-8-18(19)30-21(22)23)25(12-17-11-24-13-29-17)15-5-3-14(4-6-15)9-20(26)27/h3-8,10-11,13,21H,2,9,12H2,1H3,(H,26,27)
InChIKeyYOSJCYIZRWGOQM-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.64
Rot. Bonds10

About 2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid

2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid (PubChem CID 59179206) has the molecular formula C21H20F2N2O5 and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid
PubChem CID59179206
Molecular FormulaC21H20F2N2O5
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid
SMILESCCOc1cc(N(Cc2cnco2)c2ccc(CC(=O)O)cc2)ccc1OC(F)F
InChIInChI=1S/C21H20F2N2O5/c1-2-28-19-10-16(7-8-18(19)30-21(22)23)25(12-17-11-24-13-29-17)15-5-3-14(4-6-15)9-20(26)27/h3-8,10-11,13,21H,2,9,12H2,1H3,(H,26,27)
InChIKeyYOSJCYIZRWGOQM-UHFFFAOYSA-N
XLogP4.64
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid
CID 160697434
4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-N-phenylaniline
CID 173089902
2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid
CID 59179028
3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid
CID 44603138
ethyl 4-[3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethoxy)anilino]benzoate
CID 68549277
1-[4-[3,4-bis(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]phenyl]ethanone
CID 59179134
tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate
CID 68552685
4-[(6-ethoxy-5-methoxy-2-pyridinyl)-(1,3-oxazol-5-ylmethyl)amino]benzoic acid
CID 15980709
4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179003
1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,4-dimethoxyphenyl)-1-(1,3-oxazol-5-ylmethyl)-2-(1,3-thiazol-5-ylmethyl)hydrazine
CID 91387047
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid
CID 43247472
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid (CID 59179206) is 2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid is CCOc1cc(N(Cc2cnco2)c2ccc(CC(=O)O)cc2)ccc1OC(F)F.
What is the InChIKey of 2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid?
The InChIKey is YOSJCYIZRWGOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O5/c1-2-28-19-10-16(7-8-18(19)30-21(22)23)25(12-17-11-24-13-29-17)15-5-3-14(4-6-15)9-20(26)27/h3-8,10-11,13,21H,2,9,12H2,1H3,(H,26,27).
What are the key properties of 2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid?
2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid has a molecular weight of 418.40 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid is sourced from PubChem (CID 59179206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).