methyl 2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate

C21H18BrNO4 — CID 1203302

IUPACmethyl 2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3
InChIInChI=1S/C21H18BrNO4/c1-26-21(25)12-6-2-4-8-16(12)23-11-14-19-13-7-3-5-9-17(13)27-18(19)10-15(22)20(14)24/h2,4,6,8,10-11,24H,3,5,7,9H2,1H3/b23-11+
InChIKeyXYTKZEBKUIEVCH-FOKLQQMPSA-N
MW428.28 g/mol
LogP5.32
Rot. Bonds3

About methyl 2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate

methyl 2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate (PubChem CID 1203302) has the molecular formula C21H18BrNO4 and a molecular weight of 428.28 g/mol. Its IUPAC name is methyl 2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate
PubChem CID1203302
Molecular FormulaC21H18BrNO4
Molecular Weight428.28 g/mol
Exact Mass427.04
IUPAC Namemethyl 2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3
InChIInChI=1S/C21H18BrNO4/c1-26-21(25)12-6-2-4-8-16(12)23-11-14-19-13-7-3-5-9-17(13)27-18(19)10-15(22)20(14)24/h2,4,6,8,10-11,24H,3,5,7,9H2,1H3/b23-11+
InChIKeyXYTKZEBKUIEVCH-FOKLQQMPSA-N
XLogP5.32
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.28
LogP ≤ 55.32
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 methyl 2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate?
The IUPAC name of methyl 2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate (CID 1203302) is methyl 2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate.
What is the SMILES notation for methyl 2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate?
The canonical SMILES for methyl 2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate is COC(=O)c1ccccc1/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3.
What is the InChIKey of methyl 2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate?
The InChIKey is XYTKZEBKUIEVCH-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H18BrNO4/c1-26-21(25)12-6-2-4-8-16(12)23-11-14-19-13-7-3-5-9-17(13)27-18(19)10-15(22)20(14)24/h2,4,6,8,10-11,24H,3,5,7,9H2,1H3/b23-11+.
What are the key properties of methyl 2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate?
methyl 2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate has a molecular weight of 428.28 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate is sourced from PubChem (CID 1203302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).