[4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate

C27H26N2O5 — CID 71950617

IUPAC[4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2ccc(C=NNC(=O)COc3cc(C)ccc3C)cc2)cc1
InChIInChI=1S/C27H26N2O5/c1-19-4-5-20(2)25(16-19)33-18-26(30)29-28-17-22-8-13-24(14-9-22)34-27(31)15-10-21-6-11-23(32-3)12-7-21/h4-17H,18H2,1-3H3,(H,29,30)
InChIKeySOAMXKDVCMXNBE-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.46
Rot. Bonds9

About [4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate

[4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 71950617) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID71950617
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name[4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2ccc(C=NNC(=O)COc3cc(C)ccc3C)cc2)cc1
InChIInChI=1S/C27H26N2O5/c1-19-4-5-20(2)25(16-19)33-18-26(30)29-28-17-22-8-13-24(14-9-22)34-27(31)15-10-21-6-11-23(32-3)12-7-21/h4-17H,18H2,1-3H3,(H,29,30)
InChIKeySOAMXKDVCMXNBE-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 [4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5410642
(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 918141
[3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 1138536
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 6870806
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 5426420
2-(2,5-dimethylphenoxy)-N-[(Z)-(4-phenylphenyl)methylideneamino]acetamide
CID 7801606
2-(2,5-dimethylphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3297073
[4-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6048328
[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
CID 6321739
2-(4-tert-butyl-2-methylphenoxy)-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 1105092
2-(4-tert-butyl-2-methylphenoxy)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 5441416
2-(2,5-dimethylphenoxy)-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 6911005

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate (CID 71950617) is [4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)Oc2ccc(C=NNC(=O)COc3cc(C)ccc3C)cc2)cc1.
What is the InChIKey of [4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is SOAMXKDVCMXNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-19-4-5-20(2)25(16-19)33-18-26(30)29-28-17-22-8-13-24(14-9-22)34-27(31)15-10-21-6-11-23(32-3)12-7-21/h4-17H,18H2,1-3H3,(H,29,30).
What are the key properties of [4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?
[4-[[[2-(2,5-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 [4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 71950617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).