3,4-dibromo-2-[(3,4-dimethoxyphenyl)iminomethyl]-6-ethoxyphenol

C17H17Br2NO4 — CID 1128773

IUPAC3,4-dibromo-2-[(3,4-dimethoxyphenyl)iminomethyl]-6-ethoxyphenol
SMILESCCOc1cc(Br)c(Br)c(/C=N/c2ccc(OC)c(OC)c2)c1O
InChIInChI=1S/C17H17Br2NO4/c1-4-24-15-8-12(18)16(19)11(17(15)21)9-20-10-5-6-13(22-2)14(7-10)23-3/h5-9,21H,4H2,1-3H3/b20-9+
InChIKeyNJUIRLYUTXPIQK-AWQFTUOYSA-N
MW459.13 g/mol
LogP5.08
Rot. Bonds6

About 3,4-dibromo-2-[(3,4-dimethoxyphenyl)iminomethyl]-6-ethoxyphenol

3,4-dibromo-2-[(3,4-dimethoxyphenyl)iminomethyl]-6-ethoxyphenol (PubChem CID 1128773) has the molecular formula C17H17Br2NO4 and a molecular weight of 459.13 g/mol. Its IUPAC name is 3,4-dibromo-2-[(3,4-dimethoxyphenyl)iminomethyl]-6-ethoxyphenol.

Molecular Properties

Compound Name3,4-dibromo-2-[(3,4-dimethoxyphenyl)iminomethyl]-6-ethoxyphenol
PubChem CID1128773
Molecular FormulaC17H17Br2NO4
Molecular Weight459.13 g/mol
Exact Mass456.95
IUPAC Name3,4-dibromo-2-[(3,4-dimethoxyphenyl)iminomethyl]-6-ethoxyphenol
SMILESCCOc1cc(Br)c(Br)c(/C=N/c2ccc(OC)c(OC)c2)c1O
InChIInChI=1S/C17H17Br2NO4/c1-4-24-15-8-12(18)16(19)11(17(15)21)9-20-10-5-6-13(22-2)14(7-10)23-3/h5-9,21H,4H2,1-3H3/b20-9+
InChIKeyNJUIRLYUTXPIQK-AWQFTUOYSA-N
XLogP5.08
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.13
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2-[(3,4-dimethoxyphenyl)iminomethyl]-6-ethoxyphenol?
The IUPAC name of 3,4-dibromo-2-[(3,4-dimethoxyphenyl)iminomethyl]-6-ethoxyphenol (CID 1128773) is 3,4-dibromo-2-[(3,4-dimethoxyphenyl)iminomethyl]-6-ethoxyphenol.
What is the SMILES notation for 3,4-dibromo-2-[(3,4-dimethoxyphenyl)iminomethyl]-6-ethoxyphenol?
The canonical SMILES for 3,4-dibromo-2-[(3,4-dimethoxyphenyl)iminomethyl]-6-ethoxyphenol is CCOc1cc(Br)c(Br)c(/C=N/c2ccc(OC)c(OC)c2)c1O.
What is the InChIKey of 3,4-dibromo-2-[(3,4-dimethoxyphenyl)iminomethyl]-6-ethoxyphenol?
The InChIKey is NJUIRLYUTXPIQK-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H17Br2NO4/c1-4-24-15-8-12(18)16(19)11(17(15)21)9-20-10-5-6-13(22-2)14(7-10)23-3/h5-9,21H,4H2,1-3H3/b20-9+.
What are the key properties of 3,4-dibromo-2-[(3,4-dimethoxyphenyl)iminomethyl]-6-ethoxyphenol?
3,4-dibromo-2-[(3,4-dimethoxyphenyl)iminomethyl]-6-ethoxyphenol has a molecular weight of 459.13 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-[(3,4-dimethoxyphenyl)iminomethyl]-6-ethoxyphenol is sourced from PubChem (CID 1128773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).