2-[2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid

C18H15N3O5 — CID 135634456

IUPAC2-[2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid
SMILESCc1nnc(-c2cc(NC(=O)Cc3ccccc3C(=O)O)ccc2O)o1
InChIInChI=1S/C18H15N3O5/c1-10-20-21-17(26-10)14-9-12(6-7-15(14)22)19-16(23)8-11-4-2-3-5-13(11)18(24)25/h2-7,9,22H,8H2,1H3,(H,19,23)(H,24,25)
InChIKeyNHIVCZDVLDJGLW-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.63
Rot. Bonds5

About 2-[2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid

2-[2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid (PubChem CID 135634456) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-[2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid
PubChem CID135634456
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name2-[2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid
SMILESCc1nnc(-c2cc(NC(=O)Cc3ccccc3C(=O)O)ccc2O)o1
InChIInChI=1S/C18H15N3O5/c1-10-20-21-17(26-10)14-9-12(6-7-15(14)22)19-16(23)8-11-4-2-3-5-13(11)18(24)25/h2-7,9,22H,8H2,1H3,(H,19,23)(H,24,25)
InChIKeyNHIVCZDVLDJGLW-UHFFFAOYSA-N
XLogP2.63
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid
CID 56762098
[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiourea
CID 169357970
2-[2-(4-methylanilino)-2-oxoethyl]benzoic acid
CID 12558883
N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-phenylacetamide
CID 110725539
2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608475
2-hydroxy-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]benzoic acid
CID 22087427
2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid
CID 53368897
2-[2-(4-methoxy-3-propan-2-yloxyanilino)-2-oxoethyl]benzoic acid
CID 120552915
2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]benzoic acid
CID 56763571
2-chloro-5-[[2-(2-methylphenyl)acetyl]amino]benzoic acid
CID 60748562
N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methylphenyl)acetamide
CID 110725681
N-(3-hydroxy-4-methylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 80740885

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid (CID 135634456) is 2-[2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid is Cc1nnc(-c2cc(NC(=O)Cc3ccccc3C(=O)O)ccc2O)o1.
What is the InChIKey of 2-[2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid?
The InChIKey is NHIVCZDVLDJGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-10-20-21-17(26-10)14-9-12(6-7-15(14)22)19-16(23)8-11-4-2-3-5-13(11)18(24)25/h2-7,9,22H,8H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 2-[2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid?
2-[2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid has a molecular weight of 353.33 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 135634456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).