methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate

C22H24FN3O5 — CID 3339752

IUPACmethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C22H24FN3O5/c1-14(2)20(25-21(28)16-6-8-17(23)9-7-16)22(29)26-24-12-15-4-10-18(11-5-15)31-13-19(27)30-3/h4-12,14,20H,13H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyCKXHIHQKXMSYRB-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.28
Rot. Bonds9

About methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3339752) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3339752
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Namemethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C=NNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C22H24FN3O5/c1-14(2)20(25-21(28)16-6-8-17(23)9-7-16)22(29)26-24-12-15-4-10-18(11-5-15)31-13-19(27)30-3/h4-12,14,20H,13H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyCKXHIHQKXMSYRB-UHFFFAOYSA-N
XLogP2.28
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 2-[4-[[[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4015620
N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3272981
methyl 2-[4-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 94833156
4-fluoro-N-[1-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4045759
methyl 2-[2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3935206
N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4313948
ethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]propanoate
CID 4002353
methyl 2-[4-[(E)-(2-methylpropanoylhydrazinylidene)methyl]phenoxy]acetate
CID 94833193
methyl 2-[2-methoxy-4-[[[3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4013645
methyl 2-[4-[(E)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 133169409
4-methoxy-N-[3-methyl-1-oxo-1-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 3300933
ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4002361

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 3339752) is methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(C=NNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1.
What is the InChIKey of methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is CKXHIHQKXMSYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O5/c1-14(2)20(25-21(28)16-6-8-17(23)9-7-16)22(29)26-24-12-15-4-10-18(11-5-15)31-13-19(27)30-3/h4-12,14,20H,13H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 429.45 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3339752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).