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

C24H28FN3O5 — CID 4002353

IUPACethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C=NNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C24H28FN3O5/c1-5-32-24(31)16(4)33-20-12-6-17(7-13-20)14-26-28-23(30)21(15(2)3)27-22(29)18-8-10-19(25)11-9-18/h6-16,21H,5H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyVPWQMBYWPCIFPJ-UHFFFAOYSA-N
MW457.50 g/mol
LogP3.06
Rot. Bonds10

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

ethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]propanoate (PubChem CID 4002353) has the molecular formula C24H28FN3O5 and a molecular weight of 457.50 g/mol. Its IUPAC name is ethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]propanoate
PubChem CID4002353
Molecular FormulaC24H28FN3O5
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Nameethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C=NNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C24H28FN3O5/c1-5-32-24(31)16(4)33-20-12-6-17(7-13-20)14-26-28-23(30)21(15(2)3)27-22(29)18-8-10-19(25)11-9-18/h6-16,21H,5H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyVPWQMBYWPCIFPJ-UHFFFAOYSA-N
XLogP3.06
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.06
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

N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3272981
4-fluoro-N-[1-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4045759
methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3339752
N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4313948
methyl 2-[2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3935206
methyl 2-[4-[[[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4015620
N-[1-[2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3562687
4-fluoro-N-[1-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3983098
N-[1-[(2Z)-2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 6174037
N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3651840
N-[(2S)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 129360194
4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3537718

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]propanoate (CID 4002353) is ethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(C=NNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1.
What is the InChIKey of ethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]propanoate?
The InChIKey is VPWQMBYWPCIFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O5/c1-5-32-24(31)16(4)33-20-12-6-17(7-13-20)14-26-28-23(30)21(15(2)3)27-22(29)18-8-10-19(25)11-9-18/h6-16,21H,5H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of ethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]propanoate?
ethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]propanoate has a molecular weight of 457.50 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]propanoate is sourced from PubChem (CID 4002353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).