[3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C24H18Cl2N2O4 — CID 3778082

IUPAC[3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESC=CCOc1ccc(C(=O)NN=Cc2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)cc1
InChIInChI=1S/C24H18Cl2N2O4/c1-2-12-31-19-9-6-17(7-10-19)23(29)28-27-15-16-4-3-5-20(13-16)32-24(30)21-11-8-18(25)14-22(21)26/h2-11,13-15H,1,12H2,(H,28,29)
InChIKeyRWNYBPZVTOCRPY-UHFFFAOYSA-N
MW469.32 g/mol
LogP5.54
Rot. Bonds8

About [3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 3778082) has the molecular formula C24H18Cl2N2O4 and a molecular weight of 469.32 g/mol. Its IUPAC name is [3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID3778082
Molecular FormulaC24H18Cl2N2O4
Molecular Weight469.32 g/mol
Exact Mass468.06
IUPAC Name[3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESC=CCOc1ccc(C(=O)NN=Cc2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)cc1
InChIInChI=1S/C24H18Cl2N2O4/c1-2-12-31-19-9-6-17(7-10-19)23(29)28-27-15-16-4-3-5-20(13-16)32-24(30)21-11-8-18(25)14-22(21)26/h2-11,13-15H,1,12H2,(H,28,29)
InChIKeyRWNYBPZVTOCRPY-UHFFFAOYSA-N
XLogP5.54
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[3-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3785640
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4101805
[3-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6174146
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3422845
4-chloro-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6006510
[3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 45054818
4-fluoro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 9016622
[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 5185562
[3-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6260250
[3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 6104777
3-chloro-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 94847752
[3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 45054768

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 3778082) is [3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is C=CCOc1ccc(C(=O)NN=Cc2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)cc1.
What is the InChIKey of [3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is RWNYBPZVTOCRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O4/c1-2-12-31-19-9-6-17(7-10-19)23(29)28-27-15-16-4-3-5-20(13-16)32-24(30)21-11-8-18(25)14-22(21)26/h2-11,13-15H,1,12H2,(H,28,29).
What are the key properties of [3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 469.32 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3778082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).