4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide

C16H13FN2O4 — CID 126075233

IUPAC4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESCOc1cc2c(cc1/C=N/NC(=O)c1ccc(F)cc1)OCO2
InChIInChI=1S/C16H13FN2O4/c1-21-13-7-15-14(22-9-23-15)6-11(13)8-18-19-16(20)10-2-4-12(17)5-3-10/h2-8H,9H2,1H3,(H,19,20)/b18-8+
InChIKeyJMXNRNSQLFEICM-QGMBQPNBSA-N
MW316.29 g/mol
LogP2.33
Rot. Bonds4

About 4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide

4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide (PubChem CID 126075233) has the molecular formula C16H13FN2O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
PubChem CID126075233
Molecular FormulaC16H13FN2O4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESCOc1cc2c(cc1/C=N/NC(=O)c1ccc(F)cc1)OCO2
InChIInChI=1S/C16H13FN2O4/c1-21-13-7-15-14(22-9-23-15)6-11(13)8-18-19-16(20)10-2-4-12(17)5-3-10/h2-8H,9H2,1H3,(H,19,20)/b18-8+
InChIKeyJMXNRNSQLFEICM-QGMBQPNBSA-N
XLogP2.33
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126109970
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 6900272
2-methoxy-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
CID 126109428
2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
CID 126058894
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 9016566
N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 126111152
4-fluoro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 3714352
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]urea
CID 168532816
5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide
CID 126100905
N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233477
N-[(3,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 2641916

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The IUPAC name of 4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide (CID 126075233) is 4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The canonical SMILES for 4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide is COc1cc2c(cc1/C=N/NC(=O)c1ccc(F)cc1)OCO2.
What is the InChIKey of 4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The InChIKey is JMXNRNSQLFEICM-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H13FN2O4/c1-21-13-7-15-14(22-9-23-15)6-11(13)8-18-19-16(20)10-2-4-12(17)5-3-10/h2-8H,9H2,1H3,(H,19,20)/b18-8+.
What are the key properties of 4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide has a molecular weight of 316.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 126075233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).