(E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide

C19H16N2O2 — CID 35830940

IUPAC(E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
SMILESN#CCc1ccc(NC(=O)/C=C/c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C19H16N2O2/c20-11-9-14-1-5-17(6-2-14)21-19(22)8-4-15-3-7-18-16(13-15)10-12-23-18/h1-8,13H,9-10,12H2,(H,21,22)/b8-4+
InChIKeyITYGCEDCDXMZAP-XBXARRHUSA-N
MW304.35 g/mol
LogP3.34
Rot. Bonds4

About (E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide

(E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide (PubChem CID 35830940) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
PubChem CID35830940
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name(E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
SMILESN#CCc1ccc(NC(=O)/C=C/c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C19H16N2O2/c20-11-9-14-1-5-17(6-2-14)21-19(22)8-4-15-3-7-18-16(13-15)10-12-23-18/h1-8,13H,9-10,12H2,(H,21,22)/b8-4+
InChIKeyITYGCEDCDXMZAP-XBXARRHUSA-N
XLogP3.34
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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-phenylprop-2-enamide
CID 17460201
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471751
N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 134012127
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17491868
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 9261124
(E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9193784
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 33314257
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 26375311
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 24584279
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-prop-2-ynoxyphenyl)prop-2-enamide
CID 72689268
2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 10986528

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide (CID 35830940) is (E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide is N#CCc1ccc(NC(=O)/C=C/c2ccc3c(c2)CCO3)cc1.
What is the InChIKey of (E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
The InChIKey is ITYGCEDCDXMZAP-XBXARRHUSA-N. The full InChI is InChI=1S/C19H16N2O2/c20-11-9-14-1-5-17(6-2-14)21-19(22)8-4-15-3-7-18-16(13-15)10-12-23-18/h1-8,13H,9-10,12H2,(H,21,22)/b8-4+.
What are the key properties of (E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
(E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide has a molecular weight of 304.35 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide is sourced from PubChem (CID 35830940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).