methyl 4-[4-(4-chloroanilino)phthalazin-1-yl]benzoate

C22H16ClN3O2 — CID 6413680

IUPACmethyl 4-[4-(4-chloroanilino)phthalazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C22H16ClN3O2/c1-28-22(27)15-8-6-14(7-9-15)20-18-4-2-3-5-19(18)21(26-25-20)24-17-12-10-16(23)11-13-17/h2-13H,1H3,(H,24,26)
InChIKeyWBLLIZAEHNGTFX-UHFFFAOYSA-N
MW389.84 g/mol
LogP5.48
Rot. Bonds4

About methyl 4-[4-(4-chloroanilino)phthalazin-1-yl]benzoate

methyl 4-[4-(4-chloroanilino)phthalazin-1-yl]benzoate (PubChem CID 6413680) has the molecular formula C22H16ClN3O2 and a molecular weight of 389.84 g/mol. Its IUPAC name is methyl 4-[4-(4-chloroanilino)phthalazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-chloroanilino)phthalazin-1-yl]benzoate
PubChem CID6413680
Molecular FormulaC22H16ClN3O2
Molecular Weight389.84 g/mol
Exact Mass389.09
IUPAC Namemethyl 4-[4-(4-chloroanilino)phthalazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C22H16ClN3O2/c1-28-22(27)15-8-6-14(7-9-15)20-18-4-2-3-5-19(18)21(26-25-20)24-17-12-10-16(23)11-13-17/h2-13H,1H3,(H,24,26)
InChIKeyWBLLIZAEHNGTFX-UHFFFAOYSA-N
XLogP5.48
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.84
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-chloroanilino)phthalazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(4-chloroanilino)phthalazin-1-yl]benzoate (CID 6413680) is methyl 4-[4-(4-chloroanilino)phthalazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-chloroanilino)phthalazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(4-chloroanilino)phthalazin-1-yl]benzoate is COC(=O)c1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[4-(4-chloroanilino)phthalazin-1-yl]benzoate?
The InChIKey is WBLLIZAEHNGTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2/c1-28-22(27)15-8-6-14(7-9-15)20-18-4-2-3-5-19(18)21(26-25-20)24-17-12-10-16(23)11-13-17/h2-13H,1H3,(H,24,26).
What are the key properties of methyl 4-[4-(4-chloroanilino)phthalazin-1-yl]benzoate?
methyl 4-[4-(4-chloroanilino)phthalazin-1-yl]benzoate has a molecular weight of 389.84 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-chloroanilino)phthalazin-1-yl]benzoate is sourced from PubChem (CID 6413680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).