[2-ethoxy-4-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

C29H30N2O6 — CID 4079308

IUPAC[2-ethoxy-4-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESC=CCc1ccccc1OCC(=O)NN=Cc1ccc(OC(=O)c2ccc(OCC)cc2)c(OCC)c1
InChIInChI=1S/C29H30N2O6/c1-4-9-22-10-7-8-11-25(22)36-20-28(32)31-30-19-21-12-17-26(27(18-21)35-6-3)37-29(33)23-13-15-24(16-14-23)34-5-2/h4,7-8,10-19H,1,5-6,9,20H2,2-3H3,(H,31,32)
InChIKeyIEDWGHFWAOBSNY-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.96
Rot. Bonds13

About [2-ethoxy-4-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

[2-ethoxy-4-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (PubChem CID 4079308) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is [2-ethoxy-4-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
PubChem CID4079308
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name[2-ethoxy-4-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESC=CCc1ccccc1OCC(=O)NN=Cc1ccc(OC(=O)c2ccc(OCC)cc2)c(OCC)c1
InChIInChI=1S/C29H30N2O6/c1-4-9-22-10-7-8-11-25(22)36-20-28(32)31-30-19-21-12-17-26(27(18-21)35-6-3)37-29(33)23-13-15-24(16-14-23)34-5-2/h4,7-8,10-19H,1,5-6,9,20H2,2-3H3,(H,31,32)
InChIKeyIEDWGHFWAOBSNY-UHFFFAOYSA-N
XLogP4.96
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 45055235
[2-ethoxy-4-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6115104
[2-ethoxy-4-[[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4179543
[2-ethoxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073325
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 136829892
[2-ethoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 4601416
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 4600764
[2-ethoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5202746
N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 6111873
[2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3628557
[2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3926582
[2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3621651

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [2-ethoxy-4-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (CID 4079308) is [2-ethoxy-4-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [2-ethoxy-4-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [2-ethoxy-4-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is C=CCc1ccccc1OCC(=O)NN=Cc1ccc(OC(=O)c2ccc(OCC)cc2)c(OCC)c1.
What is the InChIKey of [2-ethoxy-4-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The InChIKey is IEDWGHFWAOBSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-4-9-22-10-7-8-11-25(22)36-20-28(32)31-30-19-21-12-17-26(27(18-21)35-6-3)37-29(33)23-13-15-24(16-14-23)34-5-2/h4,7-8,10-19H,1,5-6,9,20H2,2-3H3,(H,31,32).
What are the key properties of [2-ethoxy-4-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
[2-ethoxy-4-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate has a molecular weight of 502.57 g/mol, XLogP of 4.96, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 4079308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).