N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide

C16H14N2O4 — CID 135580308

IUPACN-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(O)cc1
InChIInChI=1S/C16H14N2O4/c1-10(11-2-5-13(19)6-3-11)17-18-16(20)12-4-7-14-15(8-12)22-9-21-14/h2-8,19H,9H2,1H3,(H,18,20)/b17-10+
InChIKeyUQXBBUGVXOBMPE-LICLKQGHSA-N
MW298.30 g/mol
LogP2.27
Rot. Bonds3

About N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 135580308) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID135580308
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC NameN-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(O)cc1
InChIInChI=1S/C16H14N2O4/c1-10(11-2-5-13(19)6-3-11)17-18-16(20)12-4-7-14-15(8-12)22-9-21-14/h2-8,19H,9H2,1H3,(H,18,20)/b17-10+
InChIKeyUQXBBUGVXOBMPE-LICLKQGHSA-N
XLogP2.27
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide (CID 135580308) is N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide is C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(O)cc1.
What is the InChIKey of N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UQXBBUGVXOBMPE-LICLKQGHSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-10(11-2-5-13(19)6-3-11)17-18-16(20)12-4-7-14-15(8-12)22-9-21-14/h2-8,19H,9H2,1H3,(H,18,20)/b17-10+.
What are the key properties of N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 298.30 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135580308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).