4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid

C13H15NO5 — CID 20793514

IUPAC4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid
SMILESC=C(C)OCOc1cc(NC(C)=O)ccc1C(=O)O
InChIInChI=1S/C13H15NO5/c1-8(2)18-7-19-12-6-10(14-9(3)15)4-5-11(12)13(16)17/h4-6H,1,7H2,2-3H3,(H,14,15)(H,16,17)
InChIKeyPQWYEEOVIKOFQS-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.23
Rot. Bonds6

About 4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid

4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid (PubChem CID 20793514) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid.

Molecular Properties

Compound Name4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid
PubChem CID20793514
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid
SMILESC=C(C)OCOc1cc(NC(C)=O)ccc1C(=O)O
InChIInChI=1S/C13H15NO5/c1-8(2)18-7-19-12-6-10(14-9(3)15)4-5-11(12)13(16)17/h4-6H,1,7H2,2-3H3,(H,14,15)(H,16,17)
InChIKeyPQWYEEOVIKOFQS-UHFFFAOYSA-N
XLogP2.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid
CID 20793532
4-acetamido-2,6-bis(prop-1-en-2-yloxymethoxy)benzoic acid;2-acetamido-6-(ethenoxymethoxy)benzoic acid;5-acetamido-2-(ethenoxymethoxy)benzoic acid;2-acetamido-5-(prop-1-en-2-yloxymethoxy)benzoic acid;4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid;5-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid;carbon dioxide;5-ethyl-2-(prop-1-en-2-yloxymethoxy)benzoic acid;N-[3-(prop-1-en-2-yloxymethoxy)phenyl]acetamide
CID 158233283
4-(carbamoylamino)-2-methoxybenzoic acid
CID 107208856
4-acetamido-2-hydrazinylbenzoic acid
CID 163448849
4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid
CID 101268976
2-methoxy-4-(pent-4-enoylamino)benzoic acid
CID 107208821
N-(4-acetyl-3-methoxyphenyl)acetamide
CID 13221159
bis(5-acetamido-2-carboxyphenolate);lead(2+)
CID 88836547
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-methoxybenzoic acid
CID 107208073
4-[(2-carboxybenzoyl)amino]-2-phenylmethoxybenzoic acid
CID 66574423
methyl 4-acetamido-2-(3-methylbutoxy)benzoate
CID 44576528

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid?
The IUPAC name of 4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid (CID 20793514) is 4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid.
What is the SMILES notation for 4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid?
The canonical SMILES for 4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid is C=C(C)OCOc1cc(NC(C)=O)ccc1C(=O)O.
What is the InChIKey of 4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid?
The InChIKey is PQWYEEOVIKOFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(2)18-7-19-12-6-10(14-9(3)15)4-5-11(12)13(16)17/h4-6H,1,7H2,2-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid?
4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid has a molecular weight of 265.26 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid is sourced from PubChem (CID 20793514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).