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

C23H26FN3O5 — CID 4032648

IUPACethyl 2-[3-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(C=NNC(=O)C(NC(=O)c2ccccc2F)C(C)C)c1
InChIInChI=1S/C23H26FN3O5/c1-4-31-20(28)14-32-17-9-7-8-16(12-17)13-25-27-23(30)21(15(2)3)26-22(29)18-10-5-6-11-19(18)24/h5-13,15,21H,4,14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyNNWIMKZBBOWBNQ-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.67
Rot. Bonds10

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

ethyl 2-[3-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 4032648) has the molecular formula C23H26FN3O5 and a molecular weight of 443.48 g/mol. Its IUPAC name is ethyl 2-[3-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID4032648
Molecular FormulaC23H26FN3O5
Molecular Weight443.48 g/mol
Exact Mass443.19
IUPAC Nameethyl 2-[3-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(C=NNC(=O)C(NC(=O)c2ccccc2F)C(C)C)c1
InChIInChI=1S/C23H26FN3O5/c1-4-31-20(28)14-32-17-9-7-8-16(12-17)13-25-27-23(30)21(15(2)3)26-22(29)18-10-5-6-11-19(18)24/h5-13,15,21H,4,14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyNNWIMKZBBOWBNQ-UHFFFAOYSA-N
XLogP2.67
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.67
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

2-fluoro-N-[1-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3563582
N-[1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 135606359
methyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3455819
N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 4035360
ethyl 2-[3-[[2-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
CID 5222615
N-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 135614865
N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 5160557
N-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3954479
2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 3891491
ethyl 2-[3-[(2-fluorobenzoyl)amino]phenoxy]acetate
CID 39269783
ethyl 2-[3-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 17246379
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 ethyl 2-[3-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 4032648) is ethyl 2-[3-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1cccc(C=NNC(=O)C(NC(=O)c2ccccc2F)C(C)C)c1.
What is the InChIKey of ethyl 2-[3-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is NNWIMKZBBOWBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5/c1-4-31-20(28)14-32-17-9-7-8-16(12-17)13-25-27-23(30)21(15(2)3)26-22(29)18-10-5-6-11-19(18)24/h5-13,15,21H,4,14H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of ethyl 2-[3-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[3-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 443.48 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 4032648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).