methyl 4-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate

C21H19NO4 — CID 705275

IUPACmethyl 4-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)cc1
InChIInChI=1S/C21H19NO4/c1-25-21(24)13-6-8-14(9-7-13)22-12-16-17(23)10-11-19-20(16)15-4-2-3-5-18(15)26-19/h6-12,23H,2-5H2,1H3/b22-12+
InChIKeyDJVWCVMXTNWBED-WSDLNYQXSA-N
MW349.39 g/mol
LogP4.55
Rot. Bonds3

About methyl 4-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate

methyl 4-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate (PubChem CID 705275) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 4-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate
PubChem CID705275
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Namemethyl 4-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)cc1
InChIInChI=1S/C21H19NO4/c1-25-21(24)13-6-8-14(9-7-13)22-12-16-17(23)10-11-19-20(16)15-4-2-3-5-18(15)26-19/h6-12,23H,2-5H2,1H3/b22-12+
InChIKeyDJVWCVMXTNWBED-WSDLNYQXSA-N
XLogP4.55
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate with MolForge

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Related Compounds

4-[[(Z)-(2-oxo-6,7,8,9-tetrahydrodibenzofuran-1-ylidene)methyl]amino]benzoic acid
CID 742149
5-Hydroxy-2-(4-aminophenyl)benzofuran
CID 11499570
5-Hydroxy-2-(4-dimethylaminophenyl)benzofuran
CID 11543378
(1Z)-1-[(2-hydroxyanilino)methylidene]-6,7,8,9-tetrahydrodibenzofuran-2-one
CID 872224
(1Z)-1-[(benzylamino)methylidene]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-one
CID 1424255
(Z)-ethyl 4-(((3-fluorophenyl)amino)methylene)-2-methyl-5-oxo-4,5-dihydronaphtho[1,2-b]furan-3-carboxylate
CID 1192753
Methyl 2-{[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzo[b,d]furan-1-yl)methylene]amino}benzoate
CID 1203302
Ethyl 4-(((2-hydroxy-6,7,8,9-tetrahydrodibenzo[b,d]furan-1-yl)methyl)amino)benzoate
CID 1902164
[2-Butyl-5-[(4-hydroxyphenyl)methylideneamino]-1-benzofuran-3-yl]-(4-methoxyphenyl)methanone
CID 145965750
[2-Butyl-5-[(2-hydroxyphenyl)methylideneamino]-1-benzofuran-3-yl]-(4-methoxyphenyl)methanone
CID 145966190
4-[(2-Hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl)methylideneamino]benzoic acid
CID 171355479
1-{[(4-Methoxyphenyl)imino]methyl}-6,7,8,9-tetrahydrodibenzo[B,D]furan-2-OL
CID 705272

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate?
The IUPAC name of methyl 4-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate (CID 705275) is methyl 4-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate.
What is the SMILES notation for methyl 4-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate?
The canonical SMILES for methyl 4-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate is COC(=O)c1ccc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)cc1.
What is the InChIKey of methyl 4-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate?
The InChIKey is DJVWCVMXTNWBED-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H19NO4/c1-25-21(24)13-6-8-14(9-7-13)22-12-16-17(23)10-11-19-20(16)15-4-2-3-5-18(15)26-19/h6-12,23H,2-5H2,1H3/b22-12+.
What are the key properties of methyl 4-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate?
methyl 4-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate has a molecular weight of 349.39 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]benzoate is sourced from PubChem (CID 705275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).