[4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C27H26N2O5 — CID 3504069

IUPAC[4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESC=CCc1ccc(OCC(=O)NN=Cc2ccc(OC(=O)c3cccc(C)c3)cc2)c(OC)c1
InChIInChI=1S/C27H26N2O5/c1-4-6-20-11-14-24(25(16-20)32-3)33-18-26(30)29-28-17-21-9-12-23(13-10-21)34-27(31)22-8-5-7-19(2)15-22/h4-5,7-17H,1,6,18H2,2-3H3,(H,29,30)
InChIKeyUGXFCCPWCXOORH-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.48
Rot. Bonds10

About [4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 3504069) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID3504069
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name[4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESC=CCc1ccc(OCC(=O)NN=Cc2ccc(OC(=O)c3cccc(C)c3)cc2)c(OC)c1
InChIInChI=1S/C27H26N2O5/c1-4-6-20-11-14-24(25(16-20)32-3)33-18-26(30)29-28-17-21-9-12-23(13-10-21)34-27(31)22-8-5-7-19(2)15-22/h4-5,7-17H,1,6,18H2,2-3H3,(H,29,30)
InChIKeyUGXFCCPWCXOORH-UHFFFAOYSA-N
XLogP4.48
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5078894
2-(2-methoxy-4-prop-2-enylphenoxy)-N-[(E)-(4-pentoxyphenyl)methylideneamino]acetamide
CID 19577478
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4105164
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3338510
N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 6142929
[4-[[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4249598
[4-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3401102
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4984770
[1-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 5045105
[4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6261179
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 5063285
[4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 5016034

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 3504069) is [4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is C=CCc1ccc(OCC(=O)NN=Cc2ccc(OC(=O)c3cccc(C)c3)cc2)c(OC)c1.
What is the InChIKey of [4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is UGXFCCPWCXOORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-4-6-20-11-14-24(25(16-20)32-3)33-18-26(30)29-28-17-21-9-12-23(13-10-21)34-27(31)22-8-5-7-19(2)15-22/h4-5,7-17H,1,6,18H2,2-3H3,(H,29,30).
What are the key properties of [4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 458.51 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 3504069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).