[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate

C27H33Cl2N3O5 — CID 4680151

IUPAC[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
SMILESCCCCCCCCCC(=O)NCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1
InChIInChI=1S/C27H33Cl2N3O5/c1-3-4-5-6-7-8-9-10-25(33)30-18-26(34)32-31-17-19-11-14-23(24(15-19)36-2)37-27(35)21-13-12-20(28)16-22(21)29/h11-17H,3-10,18H2,1-2H3,(H,30,33)(H,32,34)
InChIKeyCGCNHCJQHDCXMJ-UHFFFAOYSA-N
MW550.48 g/mol
LogP5.93
Rot. Bonds15

About [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate

[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate (PubChem CID 4680151) has the molecular formula C27H33Cl2N3O5 and a molecular weight of 550.48 g/mol. Its IUPAC name is [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
PubChem CID4680151
Molecular FormulaC27H33Cl2N3O5
Molecular Weight550.48 g/mol
Exact Mass549.18
IUPAC Name[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
SMILESCCCCCCCCCC(=O)NCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1
InChIInChI=1S/C27H33Cl2N3O5/c1-3-4-5-6-7-8-9-10-25(33)30-18-26(34)32-31-17-19-11-14-23(24(15-19)36-2)37-27(35)21-13-12-20(28)16-22(21)29/h11-17H,3-10,18H2,1-2H3,(H,30,33)(H,32,34)
InChIKeyCGCNHCJQHDCXMJ-UHFFFAOYSA-N
XLogP5.93
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.48
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4192649
[4-[(decanoylhydrazinylidene)methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4140839
[2-ethoxy-4-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3857026
[2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3740407
[4-[(Z)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 6177687
N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 5225840
[4-[(Z)-[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020193
[2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3824209
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 3859539
[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
CID 6091927
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 3870684
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 5010893

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate (CID 4680151) is [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate is CCCCCCCCCC(=O)NCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1.
What is the InChIKey of [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
The InChIKey is CGCNHCJQHDCXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O5/c1-3-4-5-6-7-8-9-10-25(33)30-18-26(34)32-31-17-19-11-14-23(24(15-19)36-2)37-27(35)21-13-12-20(28)16-22(21)29/h11-17H,3-10,18H2,1-2H3,(H,30,33)(H,32,34).
What are the key properties of [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate has a molecular weight of 550.48 g/mol, XLogP of 5.93, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 4680151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).