3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide

C20H17NO3 — CID 72689268

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide
SMILESC#CCOc1cccc(NC(=O)C=Cc2ccc3c(c2)CCO3)c1
InChIInChI=1S/C20H17NO3/c1-2-11-23-18-5-3-4-17(14-18)21-20(22)9-7-15-6-8-19-16(13-15)10-12-24-19/h1,3-9,13-14H,10-12H2,(H,21,22)
InChIKeyBTNOKSDTVMZANT-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.29
Rot. Bonds5

About 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide

3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide (PubChem CID 72689268) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide
PubChem CID72689268
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide
SMILESC#CCOc1cccc(NC(=O)C=Cc2ccc3c(c2)CCO3)c1
InChIInChI=1S/C20H17NO3/c1-2-11-23-18-5-3-4-17(14-18)21-20(22)9-7-15-6-8-19-16(13-15)10-12-24-19/h1,3-9,13-14H,10-12H2,(H,21,22)
InChIKeyBTNOKSDTVMZANT-UHFFFAOYSA-N
XLogP3.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-phenylprop-2-enamide
CID 17460201
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 33314257
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471751
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17491868
(E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 35830940
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 17462318
(E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 55581004
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-(sulfamoylmethyl)phenyl]prop-2-enamide
CID 24632241
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 75464358
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26909206
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 34166778
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethoxyphenyl)methyl]prop-2-enamide
CID 60566015

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide (CID 72689268) is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide is C#CCOc1cccc(NC(=O)C=Cc2ccc3c(c2)CCO3)c1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide?
The InChIKey is BTNOKSDTVMZANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-2-11-23-18-5-3-4-17(14-18)21-20(22)9-7-15-6-8-19-16(13-15)10-12-24-19/h1,3-9,13-14H,10-12H2,(H,21,22).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide?
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide has a molecular weight of 319.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide is sourced from PubChem (CID 72689268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).