3-chloro-4-[(4-chlorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid

C17H14Cl2N2O4 — CID 3807498

IUPAC3-chloro-4-[(4-chlorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid
SMILESCOc1ccc(OC(C(=O)O)=C(Cl)C=NNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14Cl2N2O4/c1-24-13-6-8-14(9-7-13)25-16(17(22)23)15(19)10-20-21-12-4-2-11(18)3-5-12/h2-10,21H,1H3,(H,22,23)
InChIKeyZQWNBRWRPDCOPU-UHFFFAOYSA-N
MW381.22 g/mol
LogP4.36
Rot. Bonds7

About 3-chloro-4-[(4-chlorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid

3-chloro-4-[(4-chlorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid (PubChem CID 3807498) has the molecular formula C17H14Cl2N2O4 and a molecular weight of 381.22 g/mol. Its IUPAC name is 3-chloro-4-[(4-chlorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid.

Molecular Properties

Compound Name3-chloro-4-[(4-chlorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid
PubChem CID3807498
Molecular FormulaC17H14Cl2N2O4
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Name3-chloro-4-[(4-chlorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid
SMILESCOc1ccc(OC(C(=O)O)=C(Cl)C=NNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14Cl2N2O4/c1-24-13-6-8-14(9-7-13)25-16(17(22)23)15(19)10-20-21-12-4-2-11(18)3-5-12/h2-10,21H,1H3,(H,22,23)
InChIKeyZQWNBRWRPDCOPU-UHFFFAOYSA-N
XLogP4.36
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid
CID 3807501
1-chloro-2-(4-chlorophenyl)hydrazine;methane;methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]acetate
CID 172920449
N-(4-chlorophenyl)-3-(4-methoxyanilino)propanamide
CID 109038116
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
N-(4-chlorophenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651140
N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086497
(2R)-2-(4-chlorophenoxy)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 5393226
4-[(4-chlorobenzoyl)amino]-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 4633062
(2S)-2-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 689244
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 846817
benzamide;1-chloro-4-methoxybenzene;N-(4-methoxyphenyl)benzamide
CID 161282145
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-chlorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid?
The IUPAC name of 3-chloro-4-[(4-chlorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid (CID 3807498) is 3-chloro-4-[(4-chlorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid.
What is the SMILES notation for 3-chloro-4-[(4-chlorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid?
The canonical SMILES for 3-chloro-4-[(4-chlorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid is COc1ccc(OC(C(=O)O)=C(Cl)C=NNc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-chloro-4-[(4-chlorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid?
The InChIKey is ZQWNBRWRPDCOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O4/c1-24-13-6-8-14(9-7-13)25-16(17(22)23)15(19)10-20-21-12-4-2-11(18)3-5-12/h2-10,21H,1H3,(H,22,23).
What are the key properties of 3-chloro-4-[(4-chlorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid?
3-chloro-4-[(4-chlorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid has a molecular weight of 381.22 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-chlorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid is sourced from PubChem (CID 3807498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).