2-chloro-4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoic acid

C16H16ClN3O4 — CID 119178934

IUPAC2-chloro-4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoic acid
SMILESO=C(CCCc1nc(C2CC2)no1)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C16H16ClN3O4/c17-12-8-10(6-7-11(12)16(22)23)18-13(21)2-1-3-14-19-15(20-24-14)9-4-5-9/h6-9H,1-5H2,(H,18,21)(H,22,23)
InChIKeyURGACUIJBVKLTP-UHFFFAOYSA-N
MW349.77 g/mol
LogP3.26
Rot. Bonds7

About 2-chloro-4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoic acid

2-chloro-4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoic acid (PubChem CID 119178934) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is 2-chloro-4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoic acid
PubChem CID119178934
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name2-chloro-4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoic acid
SMILESO=C(CCCc1nc(C2CC2)no1)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C16H16ClN3O4/c17-12-8-10(6-7-11(12)16(22)23)18-13(21)2-1-3-14-19-15(20-24-14)9-4-5-9/h6-9H,1-5H2,(H,18,21)(H,22,23)
InChIKeyURGACUIJBVKLTP-UHFFFAOYSA-N
XLogP3.26
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]-1-benzofuran-2-carboxylic acid
CID 120690778
N-(3-amino-4-methoxyphenyl)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanamide
CID 119419525
2-[3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]phenoxy]acetic acid
CID 119224703
2-[4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696739
5-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110561
N-(2-amino-2-phenylethyl)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanamide
CID 119528258
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanamide
CID 110004468
2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid
CID 119164210
2-chloro-4-(4-prop-2-enoxybutanoylamino)benzoic acid
CID 119179002
4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(R)-[(1R,2R)-2-methylcyclopropyl]-phenylmethyl]butanamide
CID 99846634
2-chloro-N-cyclohexyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzamide
CID 55906398
4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[4-methyl-1-[(1R)-1-phenylethyl]pyrazol-3-yl]butanamide
CID 124735491

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoic acid (CID 119178934) is 2-chloro-4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoic acid is O=C(CCCc1nc(C2CC2)no1)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoic acid?
The InChIKey is URGACUIJBVKLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c17-12-8-10(6-7-11(12)16(22)23)18-13(21)2-1-3-14-19-15(20-24-14)9-4-5-9/h6-9H,1-5H2,(H,18,21)(H,22,23).
What are the key properties of 2-chloro-4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoic acid?
2-chloro-4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoic acid has a molecular weight of 349.77 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoic acid is sourced from PubChem (CID 119178934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).