3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid

C23H24ClN3O4 — CID 53247301

IUPAC3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc4c(c3)CCCN4CCC(=O)O)n2)cc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-14(2)30-20-8-6-16(13-18(20)24)22-25-23(31-26-22)17-5-7-19-15(12-17)4-3-10-27(19)11-9-21(28)29/h5-8,12-14H,3-4,9-11H2,1-2H3,(H,28,29)
InChIKeyOJQDSBAEWHSYHE-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.07
Rot. Bonds7

About 3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid

3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid (PubChem CID 53247301) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is 3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid
PubChem CID53247301
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc4c(c3)CCCN4CCC(=O)O)n2)cc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-14(2)30-20-8-6-16(13-18(20)24)22-25-23(31-26-22)17-5-7-19-15(12-17)4-3-10-27(19)11-9-21(28)29/h5-8,12-14H,3-4,9-11H2,1-2H3,(H,28,29)
InChIKeyOJQDSBAEWHSYHE-UHFFFAOYSA-N
XLogP5.07
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 44129298
4-[5-[5-(3-Chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 44547557
4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 44547705
3-[4-[3-(3-Chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
CID 49830737
2-Amino-2-((5-(5-(3-chloro-4-(pentyloxy)phenyl)-1,2,4-oxadiazol-3-yl)indolin-1-yl)methyl)propane-1,3-diol
CID 46195601
2-Amino-2-((5-(5-(4-butoxy-3-chlorophenyl)-1,2,4-oxadiazol-3-yl)indolin-1-yl)methyl)propane-1,3-diol
CID 46195602
2-Amino-2-((5-(5-(3-chloro-4-isopropoxyphenyl)-1,2,4-oxadiazol-3-yl)indolin-1-yl)methyl)propane-1,3-diol
CID 46195745
(1R,3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
CID 53245968
(3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-fluorocyclopentane-1-carboxylic acid
CID 53245973
Ethyl 4-(2-fluoro-4-{5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}phenoxy)butanoate
CID 59495633
4-[2-Fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid
CID 59495721
(1R,3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
CID 67368457

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid?
The IUPAC name of 3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid (CID 53247301) is 3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid?
The canonical SMILES for 3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid is CC(C)Oc1ccc(-c2noc(-c3ccc4c(c3)CCCN4CCC(=O)O)n2)cc1Cl.
What is the InChIKey of 3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid?
The InChIKey is OJQDSBAEWHSYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-14(2)30-20-8-6-16(13-18(20)24)22-25-23(31-26-22)17-5-7-19-15(12-17)4-3-10-27(19)11-9-21(28)29/h5-8,12-14H,3-4,9-11H2,1-2H3,(H,28,29).
What are the key properties of 3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid?
3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid has a molecular weight of 441.92 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid is sourced from PubChem (CID 53247301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).