5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid

C21H21FN2O5 — CID 163306805

IUPAC5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid
SMILESCCCOc1cccc(CNc2noc(-c3ccc(F)c(OC)c3)c2C(=O)O)c1
InChIInChI=1S/C21H21FN2O5/c1-3-9-28-15-6-4-5-13(10-15)12-23-20-18(21(25)26)19(29-24-20)14-7-8-16(22)17(11-14)27-2/h4-8,10-11H,3,9,12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyKXFSQAWZVMMOGV-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.59
Rot. Bonds9

About 5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid

5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid (PubChem CID 163306805) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is 5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid
PubChem CID163306805
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Name5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid
SMILESCCCOc1cccc(CNc2noc(-c3ccc(F)c(OC)c3)c2C(=O)O)c1
InChIInChI=1S/C21H21FN2O5/c1-3-9-28-15-6-4-5-13(10-15)12-23-20-18(21(25)26)19(29-24-20)14-7-8-16(22)17(11-14)27-2/h4-8,10-11H,3,9,12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyKXFSQAWZVMMOGV-UHFFFAOYSA-N
XLogP4.59
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-fluoro-3-methoxyphenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 135107641
5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 154916444
1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid
CID 19624792
2-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360348
5-(4-chlorophenyl)-3-(2-methoxybutylamino)-1,2-oxazole-4-carboxylic acid
CID 163308093
5-(4-fluoro-3-methoxyphenyl)-3-(4-methylpiperidin-1-yl)-1,2-oxazole-4-carboxylic acid
CID 135106143
5-(4-fluoro-3-methoxyphenyl)-3-[[1-(hydroxymethyl)cyclopentyl]methyl-methylamino]-1,2-oxazole-4-carboxylic acid
CID 135088984
2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid
CID 65055831
3-(dimethylamino)-N-ethyl-5-(4-fluoro-3-methoxyphenyl)-N-methyl-1,2-oxazole-4-carboxamide
CID 135108212
3-fluoro-2-methyl-N-[(3-propoxyphenyl)methyl]aniline
CID 63454865
methyl 3-[(3-propoxyphenyl)methylamino]propanoate
CID 54901654
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine
CID 62539082

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid (CID 163306805) is 5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid is CCCOc1cccc(CNc2noc(-c3ccc(F)c(OC)c3)c2C(=O)O)c1.
What is the InChIKey of 5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid?
The InChIKey is KXFSQAWZVMMOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-3-9-28-15-6-4-5-13(10-15)12-23-20-18(21(25)26)19(29-24-20)14-7-8-16(22)17(11-14)27-2/h4-8,10-11H,3,9,12H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid?
5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid has a molecular weight of 400.41 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 163306805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).