4-[4-(3-chloroanilino)phthalazin-1-yl]benzamide

C21H15ClN4O — CID 1386118

IUPAC4-[4-(3-chloroanilino)phthalazin-1-yl]benzamide
SMILESNC(=O)c1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1
InChIInChI=1S/C21H15ClN4O/c22-15-4-3-5-16(12-15)24-21-18-7-2-1-6-17(18)19(25-26-21)13-8-10-14(11-9-13)20(23)27/h1-12H,(H2,23,27)(H,24,26)
InChIKeyCCHILACMPSUXPL-UHFFFAOYSA-N
MW374.83 g/mol
LogP4.79
Rot. Bonds4

About 4-[4-(3-chloroanilino)phthalazin-1-yl]benzamide

4-[4-(3-chloroanilino)phthalazin-1-yl]benzamide (PubChem CID 1386118) has the molecular formula C21H15ClN4O and a molecular weight of 374.83 g/mol. Its IUPAC name is 4-[4-(3-chloroanilino)phthalazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-(3-chloroanilino)phthalazin-1-yl]benzamide
PubChem CID1386118
Molecular FormulaC21H15ClN4O
Molecular Weight374.83 g/mol
Exact Mass374.09
IUPAC Name4-[4-(3-chloroanilino)phthalazin-1-yl]benzamide
SMILESNC(=O)c1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1
InChIInChI=1S/C21H15ClN4O/c22-15-4-3-5-16(12-15)24-21-18-7-2-1-6-17(18)19(25-26-21)13-8-10-14(11-9-13)20(23)27/h1-12H,(H2,23,27)(H,24,26)
InChIKeyCCHILACMPSUXPL-UHFFFAOYSA-N
XLogP4.79
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloroanilino)phthalazin-1-yl]benzamide?
The IUPAC name of 4-[4-(3-chloroanilino)phthalazin-1-yl]benzamide (CID 1386118) is 4-[4-(3-chloroanilino)phthalazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-(3-chloroanilino)phthalazin-1-yl]benzamide?
The canonical SMILES for 4-[4-(3-chloroanilino)phthalazin-1-yl]benzamide is NC(=O)c1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-(3-chloroanilino)phthalazin-1-yl]benzamide?
The InChIKey is CCHILACMPSUXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O/c22-15-4-3-5-16(12-15)24-21-18-7-2-1-6-17(18)19(25-26-21)13-8-10-14(11-9-13)20(23)27/h1-12H,(H2,23,27)(H,24,26).
What are the key properties of 4-[4-(3-chloroanilino)phthalazin-1-yl]benzamide?
4-[4-(3-chloroanilino)phthalazin-1-yl]benzamide has a molecular weight of 374.83 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloroanilino)phthalazin-1-yl]benzamide is sourced from PubChem (CID 1386118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).