N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide

C19H19FN2O3 — CID 9016663

IUPACN-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide
SMILESCCOc1cc2c(cc1/C=N\NC(=O)c1ccc(F)cc1)O[C@H](C)C2
InChIInChI=1S/C19H19FN2O3/c1-3-24-17-9-14-8-12(2)25-18(14)10-15(17)11-21-22-19(23)13-4-6-16(20)7-5-13/h4-7,9-12H,3,8H2,1-2H3,(H,22,23)/b21-11-/t12-/m1/s1
InChIKeyAORIVBIXIQFHAS-UORWWSPDSA-N
MW342.37 g/mol
LogP3.31
Rot. Bonds5

About N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide

N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide (PubChem CID 9016663) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide
PubChem CID9016663
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC NameN-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide
SMILESCCOc1cc2c(cc1/C=N\NC(=O)c1ccc(F)cc1)O[C@H](C)C2
InChIInChI=1S/C19H19FN2O3/c1-3-24-17-9-14-8-12(2)25-18(14)10-15(17)11-21-22-19(23)13-4-6-16(20)7-5-13/h4-7,9-12H,3,8H2,1-2H3,(H,22,23)/b21-11-/t12-/m1/s1
InChIKeyAORIVBIXIQFHAS-UORWWSPDSA-N
XLogP3.31
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]pyridine-4-carboxamide
CID 9015212
N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]pyridine-2-carboxamide
CID 9015674
4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid
CID 9013025
N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176997
(NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine
CID 94671581
2-(benzenesulfonamido)-N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]acetamide
CID 9237704
2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine
CID 97305702
2-[(E)-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylideneamino]guanidine
CID 60641974
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 126103010
N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463849
(E)-N-(4-acetylphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999458
N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 8881712

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide?
The IUPAC name of N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide (CID 9016663) is N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide.
What is the SMILES notation for N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide?
The canonical SMILES for N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide is CCOc1cc2c(cc1/C=N\NC(=O)c1ccc(F)cc1)O[C@H](C)C2.
What is the InChIKey of N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide?
The InChIKey is AORIVBIXIQFHAS-UORWWSPDSA-N. The full InChI is InChI=1S/C19H19FN2O3/c1-3-24-17-9-14-8-12(2)25-18(14)10-15(17)11-21-22-19(23)13-4-6-16(20)7-5-13/h4-7,9-12H,3,8H2,1-2H3,(H,22,23)/b21-11-/t12-/m1/s1.
What are the key properties of N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide?
N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide has a molecular weight of 342.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide is sourced from PubChem (CID 9016663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).