3-[2-[4-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid

C24H25FN2O4 — CID 130451166

IUPAC3-[2-[4-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid
SMILESCc1cccc(COc2ccc(-c3nc4c(o3)CCN(C(C)CC(=O)O)C4)cc2)c1F
InChIInChI=1S/C24H25FN2O4/c1-15-4-3-5-18(23(15)25)14-30-19-8-6-17(7-9-19)24-26-20-13-27(11-10-21(20)31-24)16(2)12-22(28)29/h3-9,16H,10-14H2,1-2H3,(H,28,29)
InChIKeyCZKXTQZTYJQTBE-UHFFFAOYSA-N
MW424.47 g/mol
LogP4.59
Rot. Bonds7

About 3-[2-[4-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid

3-[2-[4-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid (PubChem CID 130451166) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is 3-[2-[4-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid.

Molecular Properties

Compound Name3-[2-[4-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid
PubChem CID130451166
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name3-[2-[4-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid
SMILESCc1cccc(COc2ccc(-c3nc4c(o3)CCN(C(C)CC(=O)O)C4)cc2)c1F
InChIInChI=1S/C24H25FN2O4/c1-15-4-3-5-18(23(15)25)14-30-19-8-6-17(7-9-19)24-26-20-13-27(11-10-21(20)31-24)16(2)12-22(28)29/h3-9,16H,10-14H2,1-2H3,(H,28,29)
InChIKeyCZKXTQZTYJQTBE-UHFFFAOYSA-N
XLogP4.59
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid
CID 90307846
3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid
CID 90307766
ethyl 3-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
CID 126619181
4-[2-[4-[(2,3-dimethylphenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
CID 126618818
4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
CID 126619093
3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid
CID 126618787
3-hydroxy-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
CID 123243289
2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid
CID 175129325
(3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]-3-propan-2-yloxypropanoic acid
CID 124564524
3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid
CID 126618984
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 169421529
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid?
The IUPAC name of 3-[2-[4-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid (CID 130451166) is 3-[2-[4-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid.
What is the SMILES notation for 3-[2-[4-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid?
The canonical SMILES for 3-[2-[4-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid is Cc1cccc(COc2ccc(-c3nc4c(o3)CCN(C(C)CC(=O)O)C4)cc2)c1F.
What is the InChIKey of 3-[2-[4-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid?
The InChIKey is CZKXTQZTYJQTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-15-4-3-5-18(23(15)25)14-30-19-8-6-17(7-9-19)24-26-20-13-27(11-10-21(20)31-24)16(2)12-22(28)29/h3-9,16H,10-14H2,1-2H3,(H,28,29).
What are the key properties of 3-[2-[4-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid?
3-[2-[4-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid has a molecular weight of 424.47 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid is sourced from PubChem (CID 130451166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).