but-2-enyl 3-acetamido-4-methylbenzoate

C14H17NO3 — CID 103598384

IUPACbut-2-enyl 3-acetamido-4-methylbenzoate
SMILESCC=CCOC(=O)c1ccc(C)c(NC(C)=O)c1
InChIInChI=1S/C14H17NO3/c1-4-5-8-18-14(17)12-7-6-10(2)13(9-12)15-11(3)16/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyGCZGICAOBCHEMT-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.69
Rot. Bonds4

About but-2-enyl 3-acetamido-4-methylbenzoate

but-2-enyl 3-acetamido-4-methylbenzoate (PubChem CID 103598384) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is but-2-enyl 3-acetamido-4-methylbenzoate.

Molecular Properties

Compound Namebut-2-enyl 3-acetamido-4-methylbenzoate
PubChem CID103598384
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebut-2-enyl 3-acetamido-4-methylbenzoate
SMILESCC=CCOC(=O)c1ccc(C)c(NC(C)=O)c1
InChIInChI=1S/C14H17NO3/c1-4-5-8-18-14(17)12-7-6-10(2)13(9-12)15-11(3)16/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyGCZGICAOBCHEMT-UHFFFAOYSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-phenylprop-2-enyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 97423646
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
3-acetamido-N-ethyl-4-methylbenzamide
CID 47211029
ethyl 3-[[2-(4-ethylphenyl)acetyl]amino]-4-methylbenzoate
CID 100545556
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809
but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 71900581
ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate
CID 100582113
ethyl 3-[[(2S)-2-(2-ethylphenoxy)propanoyl]amino]-4-methylbenzoate
CID 92646434
(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamido-4-methylbenzoate
CID 86826393

Frequently Asked Questions

What is the IUPAC name of but-2-enyl 3-acetamido-4-methylbenzoate?
The IUPAC name of but-2-enyl 3-acetamido-4-methylbenzoate (CID 103598384) is but-2-enyl 3-acetamido-4-methylbenzoate.
What is the SMILES notation for but-2-enyl 3-acetamido-4-methylbenzoate?
The canonical SMILES for but-2-enyl 3-acetamido-4-methylbenzoate is CC=CCOC(=O)c1ccc(C)c(NC(C)=O)c1.
What is the InChIKey of but-2-enyl 3-acetamido-4-methylbenzoate?
The InChIKey is GCZGICAOBCHEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-5-8-18-14(17)12-7-6-10(2)13(9-12)15-11(3)16/h4-7,9H,8H2,1-3H3,(H,15,16).
What are the key properties of but-2-enyl 3-acetamido-4-methylbenzoate?
but-2-enyl 3-acetamido-4-methylbenzoate has a molecular weight of 247.29 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 3-acetamido-4-methylbenzoate is sourced from PubChem (CID 103598384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).