methyl 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzoate

C23H16ClF2N3O3 — CID 5292029

IUPACmethyl 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C23H16ClF2N3O3/c1-31-22(30)15-8-6-14(7-9-15)20-18-4-2-3-5-19(18)21(29-28-20)27-16-10-12-17(13-11-16)32-23(24,25)26/h2-13H,1H3,(H,27,29)
InChIKeyAEBYVBCAWZMUGP-UHFFFAOYSA-N
MW455.85 g/mol
LogP5.99
Rot. Bonds6

About methyl 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzoate

methyl 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzoate (PubChem CID 5292029) has the molecular formula C23H16ClF2N3O3 and a molecular weight of 455.85 g/mol. Its IUPAC name is methyl 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzoate
PubChem CID5292029
Molecular FormulaC23H16ClF2N3O3
Molecular Weight455.85 g/mol
Exact Mass455.08
IUPAC Namemethyl 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C23H16ClF2N3O3/c1-31-22(30)15-8-6-14(7-9-15)20-18-4-2-3-5-19(18)21(29-28-20)27-16-10-12-17(13-11-16)32-23(24,25)26/h2-13H,1H3,(H,27,29)
InChIKeyAEBYVBCAWZMUGP-UHFFFAOYSA-N
XLogP5.99
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.85
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzoate (CID 5292029) is methyl 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzoate is COC(=O)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzoate?
The InChIKey is AEBYVBCAWZMUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N3O3/c1-31-22(30)15-8-6-14(7-9-15)20-18-4-2-3-5-19(18)21(29-28-20)27-16-10-12-17(13-11-16)32-23(24,25)26/h2-13H,1H3,(H,27,29).
What are the key properties of methyl 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzoate?
methyl 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzoate has a molecular weight of 455.85 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzoate is sourced from PubChem (CID 5292029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).