4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C23H26FN3O4 — CID 135715682

IUPAC4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESC=CCc1cc(/C=N/NC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc(OC)c1O
InChIInChI=1S/C23H26FN3O4/c1-5-6-17-11-15(12-19(31-4)21(17)28)13-25-27-23(30)20(14(2)3)26-22(29)16-7-9-18(24)10-8-16/h5,7-14,20,28H,1,6H2,2-4H3,(H,26,29)(H,27,30)/b25-13+
InChIKeyURKZJVQNQUNZPE-DHRITJCHSA-N
MW427.48 g/mol
LogP3.17
Rot. Bonds9

About 4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 135715682) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID135715682
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESC=CCc1cc(/C=N/NC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc(OC)c1O
InChIInChI=1S/C23H26FN3O4/c1-5-6-17-11-15(12-19(31-4)21(17)28)13-25-27-23(30)20(14(2)3)26-22(29)16-7-9-18(24)10-8-16/h5,7-14,20,28H,1,6H2,2-4H3,(H,26,29)(H,27,30)/b25-13+
InChIKeyURKZJVQNQUNZPE-DHRITJCHSA-N
XLogP3.17
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3385169
N-[1-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3708079
4-fluoro-N-[1-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3983098
N-(4-fluorophenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135716370
4-fluoro-N-[1-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4045759
N-[1-[2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3562687
(2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide
CID 988326
3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide
CID 137149844
N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 137173917
methyl 2-[2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3935206
N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3272981
methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3339752

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 135715682) is 4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is C=CCc1cc(/C=N/NC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc(OC)c1O.
What is the InChIKey of 4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is URKZJVQNQUNZPE-DHRITJCHSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-5-6-17-11-15(12-19(31-4)21(17)28)13-25-27-23(30)20(14(2)3)26-22(29)16-7-9-18(24)10-8-16/h5,7-14,20,28H,1,6H2,2-4H3,(H,26,29)(H,27,30)/b25-13+.
What are the key properties of 4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 427.48 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 135715682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).