(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C19H16N2O4 — CID 26909206

IUPAC(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H16N2O4/c20-9-10-23-16-5-1-14(2-6-16)3-8-19(22)21-15-4-7-17-18(13-15)25-12-11-24-17/h1-8,13H,10-12H2,(H,21,22)/b8-3+
InChIKeyIYLIIAXWGCMVOA-FPYGCLRLSA-N
MW336.35 g/mol
LogP3.01
Rot. Bonds5

About (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 26909206) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID26909206
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H16N2O4/c20-9-10-23-16-5-1-14(2-6-16)3-8-19(22)21-15-4-7-17-18(13-15)25-12-11-24-17/h1-8,13H,10-12H2,(H,21,22)/b8-3+
InChIKeyIYLIIAXWGCMVOA-FPYGCLRLSA-N
XLogP3.01
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(cyanomethoxy)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 26593794
(E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26537076
(E)-N-(4-chlorophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26581088
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 78775883
methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate
CID 30873433
3-[4-(cyanomethoxy)phenyl]-N-[4-(2-hydroxyethyl)phenyl]prop-2-enamide
CID 110922915
(E)-3-(4-cyclopropylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 10149765
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide
CID 86961739
3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 72806568
3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 90914729
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1122694

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 26909206) is (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is N#CCOc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is IYLIIAXWGCMVOA-FPYGCLRLSA-N. The full InChI is InChI=1S/C19H16N2O4/c20-9-10-23-16-5-1-14(2-6-16)3-8-19(22)21-15-4-7-17-18(13-15)25-12-11-24-17/h1-8,13H,10-12H2,(H,21,22)/b8-3+.
What are the key properties of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 336.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 26909206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).