[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate

C24H21ClN2O5 — CID 3778138

IUPAC[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(C=NNC(=O)COc2ccccc2Cl)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C24H21ClN2O5/c1-16-7-10-18(11-8-16)24(29)32-21-12-9-17(13-22(21)30-2)14-26-27-23(28)15-31-20-6-4-3-5-19(20)25/h3-14H,15H2,1-2H3,(H,27,28)
InChIKeyWIUXTQFWMJWJMY-UHFFFAOYSA-N
MW452.89 g/mol
LogP4.41
Rot. Bonds8

About [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate

[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 3778138) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
PubChem CID3778138
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(C=NNC(=O)COc2ccccc2Cl)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C24H21ClN2O5/c1-16-7-10-18(11-8-16)24(29)32-21-12-9-17(13-22(21)30-2)14-26-27-23(28)15-31-20-6-4-3-5-19(20)25/h3-14H,15H2,1-2H3,(H,27,28)
InChIKeyWIUXTQFWMJWJMY-UHFFFAOYSA-N
XLogP4.41
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 3427707
2-(2-chlorophenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19190146
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4122506
[2-methoxy-4-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6301184
[4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6129506
[2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4534440
[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5458065
[2-methoxy-4-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 45055235
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3864997
2-[4-[(E)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126027680
[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-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 41031518

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (CID 3778138) is [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is COc1cc(C=NNC(=O)COc2ccccc2Cl)ccc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The InChIKey is WIUXTQFWMJWJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c1-16-7-10-18(11-8-16)24(29)32-21-12-9-17(13-22(21)30-2)14-26-27-23(28)15-31-20-6-4-3-5-19(20)25/h3-14H,15H2,1-2H3,(H,27,28).
What are the key properties of [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate has a molecular weight of 452.89 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 3778138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).