ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate

C23H27N3O6 — CID 3308394

IUPACethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C=NNC(=O)CCC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H27N3O6/c1-4-31-23(29)16(2)32-20-9-5-17(6-10-20)15-24-26-22(28)14-13-21(27)25-18-7-11-19(30-3)12-8-18/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyLCDCUXPGLKMZBC-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.89
Rot. Bonds11

About ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate

ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate (PubChem CID 3308394) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate
PubChem CID3308394
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Nameethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C=NNC(=O)CCC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H27N3O6/c1-4-31-23(29)16(2)32-20-9-5-17(6-10-20)15-24-26-22(28)14-13-21(27)25-18-7-11-19(30-3)12-8-18/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyLCDCUXPGLKMZBC-UHFFFAOYSA-N
XLogP2.89
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'-[(4-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3986274
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]butanediamide
CID 6869271
methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate
CID 4599912
N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]butanediamide
CID 4027712
ethyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3669831
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]pentanediamide
CID 6861549
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
ethyl 2-[3-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3348164
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4540301
ethyl 2-[4-[[[3-(2,3-dichloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]propanoate
CID 4017815
N-[(4-methoxyphenyl)methylideneamino]nonanamide
CID 4175341
N-(4-methylphenyl)-N'-[[4-(2-methylpropoxy)phenyl]methylideneamino]butanediamide
CID 5189380

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate (CID 3308394) is ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(C=NNC(=O)CCC(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate?
The InChIKey is LCDCUXPGLKMZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-4-31-23(29)16(2)32-20-9-5-17(6-10-20)15-24-26-22(28)14-13-21(27)25-18-7-11-19(30-3)12-8-18/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate?
ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate has a molecular weight of 441.48 g/mol, XLogP of 2.89, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate is sourced from PubChem (CID 3308394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).