2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

C17H12ClN3O4 — CID 170637038

IUPAC2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(-c2ccc(Oc3cncc(Cl)c3)cc2)no1)C(=O)O
InChIInChI=1S/C17H12ClN3O4/c1-10(17(22)23)6-15-20-16(21-25-15)11-2-4-13(5-3-11)24-14-7-12(18)8-19-9-14/h2-5,7-9H,1,6H2,(H,22,23)
InChIKeyJILNSOOZGLEBFP-UHFFFAOYSA-N
MW357.75 g/mol
LogP3.76
Rot. Bonds6

About 2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 170637038) has the molecular formula C17H12ClN3O4 and a molecular weight of 357.75 g/mol. Its IUPAC name is 2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID170637038
Molecular FormulaC17H12ClN3O4
Molecular Weight357.75 g/mol
Exact Mass357.05
IUPAC Name2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(-c2ccc(Oc3cncc(Cl)c3)cc2)no1)C(=O)O
InChIInChI=1S/C17H12ClN3O4/c1-10(17(22)23)6-15-20-16(21-25-15)11-2-4-13(5-3-11)24-14-7-12(18)8-19-9-14/h2-5,7-9H,1,6H2,(H,22,23)
InChIKeyJILNSOOZGLEBFP-UHFFFAOYSA-N
XLogP3.76
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid with MolForge

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Related Compounds

2-[[3-[4-[[6-(methylcarbamoyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 170637181
[4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamic acid
CID 118166601
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanone
CID 63346525
N-[[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 53103239
3-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 166074778
1-cyclopropyl-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63344667
tert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane
CID 156800058
N-(4-chloro-2-methylphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetamide
CID 110420937
N-[[3-[4-(4-methylphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 53103259
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-phenylacetamide
CID 6625938
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-phenoxyphenyl)propanamide
CID 100759603

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 170637038) is 2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is C=C(Cc1nc(-c2ccc(Oc3cncc(Cl)c3)cc2)no1)C(=O)O.
What is the InChIKey of 2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is JILNSOOZGLEBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O4/c1-10(17(22)23)6-15-20-16(21-25-15)11-2-4-13(5-3-11)24-14-7-12(18)8-19-9-14/h2-5,7-9H,1,6H2,(H,22,23).
What are the key properties of 2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 357.75 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[(5-chloro-3-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 170637038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).