methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate

C25H21NO4 — CID 170986291

IUPACmethyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C(\COc2ccccc2)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C25H21NO4/c1-17-21-10-6-7-11-23(21)30-24(17)22(16-29-20-8-4-3-5-9-20)26-19-14-12-18(13-15-19)25(27)28-2/h3-15H,16H2,1-2H3/b26-22+
InChIKeyFVFGNGJFHVNYFN-XTCLZLMSSA-N
MW399.45 g/mol
LogP5.73
Rot. Bonds6

About methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate

methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate (PubChem CID 170986291) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate
PubChem CID170986291
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Namemethyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C(\COc2ccccc2)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C25H21NO4/c1-17-21-10-6-7-11-23(21)30-24(17)22(16-29-20-8-4-3-5-9-20)26-19-14-12-18(13-15-19)25(27)28-2/h3-15H,16H2,1-2H3/b26-22+
InChIKeyFVFGNGJFHVNYFN-XTCLZLMSSA-N
XLogP5.73
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate
CID 66778197
2-[4-[(Z)-C-methyl-N-[(3-methyl-1-benzofuran-2-carbonyl)amino]carbonimidoyl]phenoxy]acetate
CID 9464288
(4-ethoxyphenyl)-(3-methyl-1-benzofuran-2-yl)methanone
CID 28880617
3-methyl-N-[2-(4-methylphenoxy)ethyl]-1-benzofuran-2-carboxamide
CID 9088716
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 47063757
[4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8868141
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
2-methoxy-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 106108095
3-methyl-N-[3-(3-methylphenoxy)propyl]-1-benzofuran-2-carboxamide
CID 27040449
3-methyl-N'-[2-(2-phenoxyethoxy)benzoyl]-1-benzofuran-2-carbohydrazide
CID 27685461
anisole;methyl 4-methoxybenzoate
CID 158093995

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate?
The IUPAC name of methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate (CID 170986291) is methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate is COC(=O)c1ccc(/N=C(\COc2ccccc2)c2oc3ccccc3c2C)cc1.
What is the InChIKey of methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate?
The InChIKey is FVFGNGJFHVNYFN-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H21NO4/c1-17-21-10-6-7-11-23(21)30-24(17)22(16-29-20-8-4-3-5-9-20)26-19-14-12-18(13-15-19)25(27)28-2/h3-15H,16H2,1-2H3/b26-22+.
What are the key properties of methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate?
methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate has a molecular weight of 399.45 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate is sourced from PubChem (CID 170986291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).