3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid

C17H15NO5 — CID 39164319

IUPAC3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)COc1ccc(C=O)cc1
InChIInChI=1S/C17H15NO5/c1-11-2-5-13(17(21)22)8-15(11)18-16(20)10-23-14-6-3-12(9-19)4-7-14/h2-9H,10H2,1H3,(H,18,20)(H,21,22)
InChIKeyFMUFMGDRUWZLDS-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.52
Rot. Bonds6

About 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid

3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid (PubChem CID 39164319) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid
PubChem CID39164319
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)COc1ccc(C=O)cc1
InChIInChI=1S/C17H15NO5/c1-11-2-5-13(17(21)22)8-15(11)18-16(20)10-23-14-6-3-12(9-19)4-7-14/h2-9H,10H2,1H3,(H,18,20)(H,21,22)
InChIKeyFMUFMGDRUWZLDS-UHFFFAOYSA-N
XLogP2.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[(2-phenoxyacetyl)amino]benzoic acid
CID 18070473
3-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylbenzoic acid
CID 41177576
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 806985
N-(2,5-dimethylphenyl)-2-[4-(hydrazinecarbonyl)phenoxy]acetamide
CID 54793156
4-[2-(2,4-dimethylanilino)-2-oxoethoxy]benzoic acid
CID 4026014
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
N-[[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 3900181
3-[[2-(4-methylphenoxy)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196498
3-(5-chloropentanoylamino)-4-methylbenzoic acid
CID 43700873
3-[2-(2-methylanilino)-2-oxoethoxy]benzoic acid
CID 3420785
3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid
CID 45429183
N-(5-bromo-2-methylphenyl)-2-phenoxyacetamide
CID 43806384

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid (CID 39164319) is 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)COc1ccc(C=O)cc1.
What is the InChIKey of 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid?
The InChIKey is FMUFMGDRUWZLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-11-2-5-13(17(21)22)8-15(11)18-16(20)10-23-14-6-3-12(9-19)4-7-14/h2-9H,10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid?
3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid has a molecular weight of 313.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-formylphenoxy)acetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 39164319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).