(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide

C19H14N2O4 — CID 45109234

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N/N=C/c1cc2ccccc2o1
InChIInChI=1S/C19H14N2O4/c22-19(8-6-13-5-7-17-18(9-13)24-12-23-17)21-20-11-15-10-14-3-1-2-4-16(14)25-15/h1-11H,12H2,(H,21,22)/b8-6+,20-11+
InChIKeyONSSHJYLBBQYMO-LVBIJHPESA-N
MW334.33 g/mol
LogP3.33
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide (PubChem CID 45109234) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide
PubChem CID45109234
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N/N=C/c1cc2ccccc2o1
InChIInChI=1S/C19H14N2O4/c22-19(8-6-13-5-7-17-18(9-13)24-12-23-17)21-20-11-15-10-14-3-1-2-4-16(14)25-15/h1-11H,12H2,(H,21,22)/b8-6+,20-11+
InChIKeyONSSHJYLBBQYMO-LVBIJHPESA-N
XLogP3.33
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide
CID 135949815
(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide
CID 45108992
(E)-3-(1,3-benzodioxol-5-yl)-N-diazenylprop-2-enamide
CID 136602077
1-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 3907215
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide
CID 110278956
N-[(E)-1-benzofuran-2-ylmethylideneamino]-2-(dimethylamino)acetamide
CID 20843932
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
3-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide
CID 16814881
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide (CID 45109234) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)N/N=C/c1cc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide?
The InChIKey is ONSSHJYLBBQYMO-LVBIJHPESA-N. The full InChI is InChI=1S/C19H14N2O4/c22-19(8-6-13-5-7-17-18(9-13)24-12-23-17)21-20-11-15-10-14-3-1-2-4-16(14)25-15/h1-11H,12H2,(H,21,22)/b8-6+,20-11+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide has a molecular weight of 334.33 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide is sourced from PubChem (CID 45109234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).