ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate

C30H29F3N4O7 — CID 4688879

IUPACethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNC(=O)CCC(=O)Nc3cccc(C(F)(F)F)c3)cc2OC)cc1
InChIInChI=1S/C30H29F3N4O7/c1-3-43-29(41)20-8-10-22(11-9-20)35-28(40)18-44-24-12-7-19(15-25(24)42-2)17-34-37-27(39)14-13-26(38)36-23-6-4-5-21(16-23)30(31,32)33/h4-12,15-17H,3,13-14,18H2,1-2H3,(H,35,40)(H,36,38)(H,37,39)
InChIKeyJZSGCHXUEVUKBM-UHFFFAOYSA-N
MW614.58 g/mol
LogP4.78
Rot. Bonds13

About ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate

ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate (PubChem CID 4688879) has the molecular formula C30H29F3N4O7 and a molecular weight of 614.58 g/mol. Its IUPAC name is ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
PubChem CID4688879
Molecular FormulaC30H29F3N4O7
Molecular Weight614.58 g/mol
Exact Mass614.20
IUPAC Nameethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNC(=O)CCC(=O)Nc3cccc(C(F)(F)F)c3)cc2OC)cc1
InChIInChI=1S/C30H29F3N4O7/c1-3-43-29(41)20-8-10-22(11-9-20)35-28(40)18-44-24-12-7-19(15-25(24)42-2)17-34-37-27(39)14-13-26(38)36-23-6-4-5-21(16-23)30(31,32)33/h4-12,15-17H,3,13-14,18H2,1-2H3,(H,35,40)(H,36,38)(H,37,39)
InChIKeyJZSGCHXUEVUKBM-UHFFFAOYSA-N
XLogP4.78
TPSA144.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.58
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate with MolForge

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Related Compounds

N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126180123
2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 57365585
ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 4222170
N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5228336
ethyl 2-[4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3522659
N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126173065
ethyl 2-[2-methoxy-4-[(E)-[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate
CID 19656010
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126162208
N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide
CID 3702476
N'-[(3-methoxy-4-methylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3886822
4-ethoxy-3-methoxy-N-[(E)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126317421
ethyl 4-[[2-[4-[[[3-(2-bromoanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetyl]amino]benzoate
CID 4693234

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate (CID 4688879) is ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNC(=O)CCC(=O)Nc3cccc(C(F)(F)F)c3)cc2OC)cc1.
What is the InChIKey of ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate?
The InChIKey is JZSGCHXUEVUKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O7/c1-3-43-29(41)20-8-10-22(11-9-20)35-28(40)18-44-24-12-7-19(15-25(24)42-2)17-34-37-27(39)14-13-26(38)36-23-6-4-5-21(16-23)30(31,32)33/h4-12,15-17H,3,13-14,18H2,1-2H3,(H,35,40)(H,36,38)(H,37,39).
What are the key properties of ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate?
ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate has a molecular weight of 614.58 g/mol, XLogP of 4.78, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 4688879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).