N-[3-(4-acetylphenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H19NO4 — CID 90549594

IUPACN-[3-(4-acetylphenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(=O)c1ccc(C#CCNC(=O)C2Oc3ccccc3OC2C)cc1
InChIInChI=1S/C21H19NO4/c1-14(23)17-11-9-16(10-12-17)6-5-13-22-21(24)20-15(2)25-18-7-3-4-8-19(18)26-20/h3-4,7-12,15,20H,13H2,1-2H3,(H,22,24)
InChIKeyROWDLWJJZIPVKY-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.59
Rot. Bonds3

About N-[3-(4-acetylphenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[3-(4-acetylphenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 90549594) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[3-(4-acetylphenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-acetylphenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID90549594
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC NameN-[3-(4-acetylphenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(=O)c1ccc(C#CCNC(=O)C2Oc3ccccc3OC2C)cc1
InChIInChI=1S/C21H19NO4/c1-14(23)17-11-9-16(10-12-17)6-5-13-22-21(24)20-15(2)25-18-7-3-4-8-19(18)26-20/h3-4,7-12,15,20H,13H2,1-2H3,(H,22,24)
InChIKeyROWDLWJJZIPVKY-UHFFFAOYSA-N
XLogP2.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 90549594) is N-[3-(4-acetylphenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[3-(4-acetylphenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[3-(4-acetylphenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(=O)c1ccc(C#CCNC(=O)C2Oc3ccccc3OC2C)cc1.
What is the InChIKey of N-[3-(4-acetylphenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ROWDLWJJZIPVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-14(23)17-11-9-16(10-12-17)6-5-13-22-21(24)20-15(2)25-18-7-3-4-8-19(18)26-20/h3-4,7-12,15,20H,13H2,1-2H3,(H,22,24).
What are the key properties of N-[3-(4-acetylphenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[3-(4-acetylphenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylphenyl)prop-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 90549594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).