3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid

C20H21ClN4O4 — CID 143701887

IUPAC3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(NNCCC(=O)O)cc3)n2)cc1Cl
InChIInChI=1S/C20H21ClN4O4/c1-12(2)28-17-8-5-14(11-16(17)21)19-23-20(29-25-19)13-3-6-15(7-4-13)24-22-10-9-18(26)27/h3-8,11-12,22,24H,9-10H2,1-2H3,(H,26,27)
InChIKeyLYQLFNJEDWTUBG-UHFFFAOYSA-N
MW416.87 g/mol
LogP4.24
Rot. Bonds9

About 3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid

3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid (PubChem CID 143701887) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is 3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid
PubChem CID143701887
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC Name3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(NNCCC(=O)O)cc3)n2)cc1Cl
InChIInChI=1S/C20H21ClN4O4/c1-12(2)28-17-8-5-14(11-16(17)21)19-23-20(29-25-19)13-3-6-15(7-4-13)24-22-10-9-18(26)27/h3-8,11-12,22,24H,9-10H2,1-2H3,(H,26,27)
InChIKeyLYQLFNJEDWTUBG-UHFFFAOYSA-N
XLogP4.24
TPSA109.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid
CID 53246671
5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]isoindole-2-carboxylic acid
CID 67230085
cis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
CID 53246676
methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate
CID 67231102
methyl (2R)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylate
CID 67234551
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
2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol
CID 59556640
3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid
CID 58222449
1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 58404573
3-[[1-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid
CID 169192830
3-aminopropanoic acid;1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropane-1-carbaldehyde;3-[[1-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 158606557
5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 141206756

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid?
The IUPAC name of 3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid (CID 143701887) is 3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid?
The canonical SMILES for 3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid is CC(C)Oc1ccc(-c2noc(-c3ccc(NNCCC(=O)O)cc3)n2)cc1Cl.
What is the InChIKey of 3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid?
The InChIKey is LYQLFNJEDWTUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c1-12(2)28-17-8-5-14(11-16(17)21)19-23-20(29-25-19)13-3-6-15(7-4-13)24-22-10-9-18(26)27/h3-8,11-12,22,24H,9-10H2,1-2H3,(H,26,27).
What are the key properties of 3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid?
3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid has a molecular weight of 416.87 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid is sourced from PubChem (CID 143701887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).