[2-methoxy-4-[(Z)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C28H30N2O6 — CID 94028293

IUPAC[2-methoxy-4-[(Z)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)COc3cc(C)ccc3C(C)C)cc2OC)cc1
InChIInChI=1S/C28H30N2O6/c1-18(2)23-12-6-19(3)14-25(23)35-17-27(31)30-29-16-20-7-13-24(26(15-20)34-5)36-28(32)21-8-10-22(33-4)11-9-21/h6-16,18H,17H2,1-5H3,(H,30,31)/b29-16-
InChIKeyWQLMRELSVRNDIH-MWLSYYOVSA-N
MW490.56 g/mol
LogP4.88
Rot. Bonds10

About [2-methoxy-4-[(Z)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[2-methoxy-4-[(Z)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 94028293) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID94028293
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name[2-methoxy-4-[(Z)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)COc3cc(C)ccc3C(C)C)cc2OC)cc1
InChIInChI=1S/C28H30N2O6/c1-18(2)23-12-6-19(3)14-25(23)35-17-27(31)30-29-16-20-7-13-24(26(15-20)34-5)36-28(32)21-8-10-22(33-4)11-9-21/h6-16,18H,17H2,1-5H3,(H,30,31)/b29-16-
InChIKeyWQLMRELSVRNDIH-MWLSYYOVSA-N
XLogP4.88
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 4608721
[4-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 3447452
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5410642
[4-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6003484
[2-methoxy-4-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6301184
N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5446423
[4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 4248041
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 19169737
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71950747
[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6031801
[4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4182018
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020753

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-methoxy-4-[(Z)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 94028293) is [2-methoxy-4-[(Z)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)COc3cc(C)ccc3C(C)C)cc2OC)cc1.
What is the InChIKey of [2-methoxy-4-[(Z)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is WQLMRELSVRNDIH-MWLSYYOVSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-18(2)23-12-6-19(3)14-25(23)35-17-27(31)30-29-16-20-7-13-24(26(15-20)34-5)36-28(32)21-8-10-22(33-4)11-9-21/h6-16,18H,17H2,1-5H3,(H,30,31)/b29-16-.
What are the key properties of [2-methoxy-4-[(Z)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[2-methoxy-4-[(Z)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 490.56 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 94028293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).