methyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate

C14H17NO4 — CID 10825430

IUPACmethyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate
SMILESC=CC(C)c1c(NC(C)=O)ccc(C(=O)OC)c1O
InChIInChI=1S/C14H17NO4/c1-5-8(2)12-11(15-9(3)16)7-6-10(13(12)17)14(18)19-4/h5-8,17H,1H2,2-4H3,(H,15,16)
InChIKeyKLLBERSFJKQEBC-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.43
Rot. Bonds4

About methyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate

methyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate (PubChem CID 10825430) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate
PubChem CID10825430
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate
SMILESC=CC(C)c1c(NC(C)=O)ccc(C(=O)OC)c1O
InChIInChI=1S/C14H17NO4/c1-5-8(2)12-11(15-9(3)16)7-6-10(13(12)17)14(18)19-4/h5-8,17H,1H2,2-4H3,(H,15,16)
InChIKeyKLLBERSFJKQEBC-UHFFFAOYSA-N
XLogP2.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-acetamido-2-hydroxy-3-(2-hydroxyethyl)benzoate
CID 10706021
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
methyl 3-[1-(2,6-dihydroxy-3-methoxycarbonylphenyl)-3-methylbut-2-enyl]-2,4-dihydroxybenzoate
CID 11774004
dimethyl 4-acetamidobenzene-1,3-dicarboxylate
CID 2802943
methyl 2-acetamido-3-hydroxy-4-methylbenzoate
CID 139590400
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
methyl 3-bromo-4-formamido-2-hydroxybenzoate
CID 168653334
methyl 2,3-dihydroxy-4-methoxybenzoate
CID 11694090
methyl 3-bromo-4-chloro-2-hydroxybenzoate
CID 171027268
methyl 3-fluoro-2-hydroxy-4-iodobenzoate
CID 99769876
1-(3-but-3-en-2-yl-2,4-dihydroxy-6-methoxyphenyl)ethanone
CID 13275514

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate?
The IUPAC name of methyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate (CID 10825430) is methyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate?
The canonical SMILES for methyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate is C=CC(C)c1c(NC(C)=O)ccc(C(=O)OC)c1O.
What is the InChIKey of methyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate?
The InChIKey is KLLBERSFJKQEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-5-8(2)12-11(15-9(3)16)7-6-10(13(12)17)14(18)19-4/h5-8,17H,1H2,2-4H3,(H,15,16).
What are the key properties of methyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate?
methyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate has a molecular weight of 263.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate is sourced from PubChem (CID 10825430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).