methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate

C23H27N3O7 — CID 4019862

IUPACmethyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(OC)cc2)ccc1OCC(=O)OC
InChIInChI=1S/C23H27N3O7/c1-4-32-20-13-16(5-10-19(20)33-15-23(29)31-3)14-24-26-22(28)12-11-21(27)25-17-6-8-18(30-2)9-7-17/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyFNPABHJAXDLIMK-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.51
Rot. Bonds12

About methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 4019862) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID4019862
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Namemethyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(OC)cc2)ccc1OCC(=O)OC
InChIInChI=1S/C23H27N3O7/c1-4-32-20-13-16(5-10-19(20)33-15-23(29)31-3)14-24-26-22(28)12-11-21(27)25-17-6-8-18(30-2)9-7-17/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyFNPABHJAXDLIMK-UHFFFAOYSA-N
XLogP2.51
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
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'}

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Related Compounds

ethyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3669831
methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 3460945
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4540301
N'-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4557774
N-butyl-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126172008
N'-[(4-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3986274
2-[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 124549086
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 6018005
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126257726
N-(4-ethoxyphenyl)-N'-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide
CID 4272278
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3961761
methyl 2-[2-methoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
CID 3532553

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 4019862) is methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate is CCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(OC)cc2)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is FNPABHJAXDLIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-4-32-20-13-16(5-10-19(20)33-15-23(29)31-3)14-24-26-22(28)12-11-21(27)25-17-6-8-18(30-2)9-7-17/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 457.48 g/mol, XLogP of 2.51, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 4019862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).