2-[(E)-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]-4-methoxyphenol

C18H20N2O4 — CID 139074001

IUPAC2-[(E)-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(/C(C)=N/N=C(\C)c2cc(OC)ccc2O)c1
InChIInChI=1S/C18H20N2O4/c1-11(15-9-13(23-3)5-7-17(15)21)19-20-12(2)16-10-14(24-4)6-8-18(16)22/h5-10,21-22H,1-4H3/b19-11+,20-12+
InChIKeyGLZFWNBQSHIJFP-AYKLPDECSA-N
MW328.37 g/mol
LogP3.35
Rot. Bonds5

About 2-[(E)-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]-4-methoxyphenol

2-[(E)-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]-4-methoxyphenol (PubChem CID 139074001) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[(E)-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]-4-methoxyphenol
PubChem CID139074001
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-[(E)-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(/C(C)=N/N=C(\C)c2cc(OC)ccc2O)c1
InChIInChI=1S/C18H20N2O4/c1-11(15-9-13(23-3)5-7-17(15)21)19-20-12(2)16-10-14(24-4)6-8-18(16)22/h5-10,21-22H,1-4H3/b19-11+,20-12+
InChIKeyGLZFWNBQSHIJFP-AYKLPDECSA-N
XLogP3.35
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 2-[(E)-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]-4-methoxyphenol?
The IUPAC name of 2-[(E)-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]-4-methoxyphenol (CID 139074001) is 2-[(E)-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]-4-methoxyphenol.
What is the SMILES notation for 2-[(E)-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]-4-methoxyphenol?
The canonical SMILES for 2-[(E)-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]-4-methoxyphenol is COc1ccc(O)c(/C(C)=N/N=C(\C)c2cc(OC)ccc2O)c1.
What is the InChIKey of 2-[(E)-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]-4-methoxyphenol?
The InChIKey is GLZFWNBQSHIJFP-AYKLPDECSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-11(15-9-13(23-3)5-7-17(15)21)19-20-12(2)16-10-14(24-4)6-8-18(16)22/h5-10,21-22H,1-4H3/b19-11+,20-12+.
What are the key properties of 2-[(E)-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]-4-methoxyphenol?
2-[(E)-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]-4-methoxyphenol has a molecular weight of 328.37 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]-4-methoxyphenol is sourced from PubChem (CID 139074001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).