[4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

C25H23ClN2O6 — CID 3835751

IUPAC[4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(C)Oc3cccc(Cl)c3)cc2)cc1OC
InChIInChI=1S/C25H23ClN2O6/c1-16(33-21-6-4-5-19(26)14-21)24(29)28-27-15-17-7-10-20(11-8-17)34-25(30)18-9-12-22(31-2)23(13-18)32-3/h4-16H,1-3H3,(H,28,29)
InChIKeyFECHZYBRSZQXNC-UHFFFAOYSA-N
MW482.92 g/mol
LogP4.49
Rot. Bonds9

About [4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

[4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 3835751) has the molecular formula C25H23ClN2O6 and a molecular weight of 482.92 g/mol. Its IUPAC name is [4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID3835751
Molecular FormulaC25H23ClN2O6
Molecular Weight482.92 g/mol
Exact Mass482.12
IUPAC Name[4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(C)Oc3cccc(Cl)c3)cc2)cc1OC
InChIInChI=1S/C25H23ClN2O6/c1-16(33-21-6-4-5-19(26)14-21)24(29)28-27-15-17-7-10-20(11-8-17)34-25(30)18-9-12-22(31-2)23(13-18)32-3/h4-16H,1-3H3,(H,28,29)
InChIKeyFECHZYBRSZQXNC-UHFFFAOYSA-N
XLogP4.49
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 54.49
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

[4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 44722050
methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate
CID 3636743
methyl 4-[(Z)-[[(2S)-2-(3-chlorophenoxy)propanoyl]hydrazinylidene]methyl]benzoate
CID 40542975
(2S)-2-(3-chlorophenoxy)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 26972495
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3793766
[4-[[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 5200842
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3765420
[2-methoxy-4-[[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3638699
[4-[(2-phenoxypropanoylhydrazinylidene)methyl]phenyl] benzoate
CID 4633646
[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3481397
[2-methoxy-4-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 51060283
[4-[[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3702836

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (CID 3835751) is [4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(C)Oc3cccc(Cl)c3)cc2)cc1OC.
What is the InChIKey of [4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is FECHZYBRSZQXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O6/c1-16(33-21-6-4-5-19(26)14-21)24(29)28-27-15-17-7-10-20(11-8-17)34-25(30)18-9-12-22(31-2)23(13-18)32-3/h4-16H,1-3H3,(H,28,29).
What are the key properties of [4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
[4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 482.92 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 3835751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).