(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide

C17H14N2O5 — CID 135949815

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C17H14N2O5/c20-13-4-3-12(14(21)8-13)9-18-19-17(22)6-2-11-1-5-15-16(7-11)24-10-23-15/h1-9,20-21H,10H2,(H,19,22)/b6-2+,18-9+
InChIKeyCOKLGVBAHJNUGY-KUYIBZPLSA-N
MW326.31 g/mol
LogP1.99
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide (PubChem CID 135949815) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide
PubChem CID135949815
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C17H14N2O5/c20-13-4-3-12(14(21)8-13)9-18-19-17(22)6-2-11-1-5-15-16(7-11)24-10-23-15/h1-9,20-21H,10H2,(H,19,22)/b6-2+,18-9+
InChIKeyCOKLGVBAHJNUGY-KUYIBZPLSA-N
XLogP1.99
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-prop-2-enoxyphenyl)methylideneamino]prop-2-enamide
CID 45108992
(E)-3-(1,3-benzodioxol-5-yl)-N-diazenylprop-2-enamide
CID 136602077
(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-1-benzofuran-2-ylmethylideneamino]prop-2-enamide
CID 45109234
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 137180706
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanediamide
CID 135648812
(E)-3-(1,3-benzodioxol-5-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107844888

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide (CID 135949815) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide?
The InChIKey is COKLGVBAHJNUGY-KUYIBZPLSA-N. The full InChI is InChI=1S/C17H14N2O5/c20-13-4-3-12(14(21)8-13)9-18-19-17(22)6-2-11-1-5-15-16(7-11)24-10-23-15/h1-9,20-21H,10H2,(H,19,22)/b6-2+,18-9+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide has a molecular weight of 326.31 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide is sourced from PubChem (CID 135949815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).