3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid

C19H16F2N2O5 — CID 44603138

IUPAC3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid
SMILESCOc1ccc(N(Cc2cnco2)c2cccc(C(=O)O)c2)cc1OC(F)F
InChIInChI=1S/C19H16F2N2O5/c1-26-16-6-5-14(8-17(16)28-19(20)21)23(10-15-9-22-11-27-15)13-4-2-3-12(7-13)18(24)25/h2-9,11,19H,10H2,1H3,(H,24,25)
InChIKeyIORASINQGIPQQS-UHFFFAOYSA-N
MW390.34 g/mol
LogP4.32
Rot. Bonds8

About 3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid

3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid (PubChem CID 44603138) has the molecular formula C19H16F2N2O5 and a molecular weight of 390.34 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid
PubChem CID44603138
Molecular FormulaC19H16F2N2O5
Molecular Weight390.34 g/mol
Exact Mass390.10
IUPAC Name3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid
SMILESCOc1ccc(N(Cc2cnco2)c2cccc(C(=O)O)c2)cc1OC(F)F
InChIInChI=1S/C19H16F2N2O5/c1-26-16-6-5-14(8-17(16)28-19(20)21)23(10-15-9-22-11-27-15)13-4-2-3-12(7-13)18(24)25/h2-9,11,19H,10H2,1H3,(H,24,25)
InChIKeyIORASINQGIPQQS-UHFFFAOYSA-N
XLogP4.32
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179214
3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid
CID 70233242
4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)-N-phenylaniline
CID 173089902
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
CID 59179046
3-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid;4-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68523854
2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid
CID 59179206
3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid
CID 44602763
3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 68521092
3-[4-(difluoromethoxy)-3-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid
CID 10431924
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid?
The IUPAC name of 3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid (CID 44603138) is 3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid.
What is the SMILES notation for 3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid?
The canonical SMILES for 3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid is COc1ccc(N(Cc2cnco2)c2cccc(C(=O)O)c2)cc1OC(F)F.
What is the InChIKey of 3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid?
The InChIKey is IORASINQGIPQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O5/c1-26-16-6-5-14(8-17(16)28-19(20)21)23(10-15-9-22-11-27-15)13-4-2-3-12(7-13)18(24)25/h2-9,11,19H,10H2,1H3,(H,24,25).
What are the key properties of 3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid?
3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid has a molecular weight of 390.34 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid is sourced from PubChem (CID 44603138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).