[3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate

C27H26N2O5 — CID 1138536

IUPAC[3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2cccc(C=NNC(=O)COc3c(C)cccc3C)c2)cc1
InChIInChI=1S/C27H26N2O5/c1-19-6-4-7-20(2)27(19)33-18-25(30)29-28-17-22-8-5-9-24(16-22)34-26(31)15-12-21-10-13-23(32-3)14-11-21/h4-17H,18H2,1-3H3,(H,29,30)
InChIKeyYMVADLKWDLGEFH-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.46
Rot. Bonds9

About [3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate

[3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 1138536) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID1138536
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name[3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2cccc(C=NNC(=O)COc3c(C)cccc3C)c2)cc1
InChIInChI=1S/C27H26N2O5/c1-19-6-4-7-20(2)27(19)33-18-25(30)29-28-17-22-8-5-9-24(16-22)34-26(31)15-12-21-10-13-23(32-3)14-11-21/h4-17H,18H2,1-3H3,(H,29,30)
InChIKeyYMVADLKWDLGEFH-UHFFFAOYSA-N
XLogP4.46
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71950747
[4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 71950617
[4-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6048328
[3-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4566791
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide
CID 135615101
[3-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060419
[3-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6877457
3-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methylideneamino]prop-2-enamide
CID 1280138
[4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6005273
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 5419197
[3-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3870967
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 6870806

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate (CID 1138536) is [3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)Oc2cccc(C=NNC(=O)COc3c(C)cccc3C)c2)cc1.
What is the InChIKey of [3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is YMVADLKWDLGEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-19-6-4-7-20(2)27(19)33-18-25(30)29-28-17-22-8-5-9-24(16-22)34-26(31)15-12-21-10-13-23(32-3)14-11-21/h4-17H,18H2,1-3H3,(H,29,30).
What are the key properties of [3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?
[3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 458.51 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 1138536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).