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

C17H13Cl2FN2O4 — CID 3807501

IUPAC3-chloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid
SMILESCOc1ccc(OC(C(=O)O)=C(Cl)C=NNc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H13Cl2FN2O4/c1-25-11-3-5-12(6-4-11)26-16(17(23)24)14(19)9-21-22-10-2-7-15(20)13(18)8-10/h2-9,22H,1H3,(H,23,24)
InChIKeyPEDTXOITXZVMDG-UHFFFAOYSA-N
MW399.21 g/mol
LogP4.50
Rot. Bonds7

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

3-chloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid (PubChem CID 3807501) has the molecular formula C17H13Cl2FN2O4 and a molecular weight of 399.21 g/mol. Its IUPAC name is 3-chloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid.

Molecular Properties

Compound Name3-chloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid
PubChem CID3807501
Molecular FormulaC17H13Cl2FN2O4
Molecular Weight399.21 g/mol
Exact Mass398.02
IUPAC Name3-chloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid
SMILESCOc1ccc(OC(C(=O)O)=C(Cl)C=NNc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H13Cl2FN2O4/c1-25-11-3-5-12(6-4-11)26-16(17(23)24)14(19)9-21-22-10-2-7-15(20)13(18)8-10/h2-9,22H,1H3,(H,23,24)
InChIKeyPEDTXOITXZVMDG-UHFFFAOYSA-N
XLogP4.50
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 54.50
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-[(4-chlorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid
CID 3807498
N'-(3-chloro-4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44998409
1-(3-chloro-4-fluorophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907784
2-amino-N-(3-chloro-4-fluorophenyl)-4-methoxybenzamide
CID 80504103
N-[6-(3-chloro-4-fluoroanilino)pyridazin-3-yl]-4-methoxybenzamide
CID 113047832
2-(N-acetyl-3-chloro-4-fluoroanilino)-N-(4-methoxyphenyl)acetamide
CID 113172443
N-(3-chloro-4-fluorophenyl)-6-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109358556
N-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]acetamide
CID 54822297
2-(3-chloro-4-fluorophenyl)-2-(4-methoxyanilino)acetamide
CID 81146886
2,4-dichloro-5-fluoro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 46823403
N-(3-chloro-4-fluorophenyl)-2,4-dimethoxybenzamide
CID 4674672
2-(3-chloro-4-fluoroanilino)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 46283339

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid?
The IUPAC name of 3-chloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid (CID 3807501) is 3-chloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid.
What is the SMILES notation for 3-chloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid?
The canonical SMILES for 3-chloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid is COc1ccc(OC(C(=O)O)=C(Cl)C=NNc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid?
The InChIKey is PEDTXOITXZVMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN2O4/c1-25-11-3-5-12(6-4-11)26-16(17(23)24)14(19)9-21-22-10-2-7-15(20)13(18)8-10/h2-9,22H,1H3,(H,23,24).
What are the key properties of 3-chloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid?
3-chloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid has a molecular weight of 399.21 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-chloro-4-fluorophenyl)hydrazinylidene]-2-(4-methoxyphenoxy)but-2-enoic acid is sourced from PubChem (CID 3807501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).