(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)prop-2-enamide

C18H14N2O4 — CID 2094747

IUPAC(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(O)c1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14N2O4/c19-11-13(8-12-2-1-3-15(21)9-12)18(22)20-14-4-5-16-17(10-14)24-7-6-23-16/h1-5,8-10,21H,6-7H2,(H,20,22)/b13-8+
InChIKeyQCXRPMYYJSDBPQ-MDWZMJQESA-N
MW322.32 g/mol
LogP2.71
Rot. Bonds3

About (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)prop-2-enamide

(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)prop-2-enamide (PubChem CID 2094747) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)prop-2-enamide
PubChem CID2094747
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(O)c1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14N2O4/c19-11-13(8-12-2-1-3-15(21)9-12)18(22)20-14-4-5-16-17(10-14)24-7-6-23-16/h1-5,8-10,21H,6-7H2,(H,20,22)/b13-8+
InChIKeyQCXRPMYYJSDBPQ-MDWZMJQESA-N
XLogP2.71
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Amg-9810
CID 680502
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-ethoxybenzamide
CID 739217
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-propoxybenzamide
CID 2173748
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide
CID 769398
(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2163913
3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propenamide
CID 680501
(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2176119
N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 730782
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide
CID 732529
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethoxybenzamide
CID 786352
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 841491
8-methoxy-N-(4-methoxyphenyl)-2H-chromene-3-carboxamide
CID 2725930

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)prop-2-enamide (CID 2094747) is (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)prop-2-enamide is N#C/C(=C\c1cccc(O)c1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)prop-2-enamide?
The InChIKey is QCXRPMYYJSDBPQ-MDWZMJQESA-N. The full InChI is InChI=1S/C18H14N2O4/c19-11-13(8-12-2-1-3-15(21)9-12)18(22)20-14-4-5-16-17(10-14)24-7-6-23-16/h1-5,8-10,21H,6-7H2,(H,20,22)/b13-8+.
What are the key properties of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)prop-2-enamide has a molecular weight of 322.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 2094747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).