4-[4-(3,4-dichloroanilino)phthalazin-1-yl]benzamide

C21H14Cl2N4O — CID 1393513

IUPAC4-[4-(3,4-dichloroanilino)phthalazin-1-yl]benzamide
SMILESNC(=O)c1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
InChIInChI=1S/C21H14Cl2N4O/c22-17-10-9-14(11-18(17)23)25-21-16-4-2-1-3-15(16)19(26-27-21)12-5-7-13(8-6-12)20(24)28/h1-11H,(H2,24,28)(H,25,27)
InChIKeyLNVAWVUSLGTRMV-UHFFFAOYSA-N
MW409.28 g/mol
LogP5.45
Rot. Bonds4

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

4-[4-(3,4-dichloroanilino)phthalazin-1-yl]benzamide (PubChem CID 1393513) has the molecular formula C21H14Cl2N4O and a molecular weight of 409.28 g/mol. Its IUPAC name is 4-[4-(3,4-dichloroanilino)phthalazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-(3,4-dichloroanilino)phthalazin-1-yl]benzamide
PubChem CID1393513
Molecular FormulaC21H14Cl2N4O
Molecular Weight409.28 g/mol
Exact Mass408.05
IUPAC Name4-[4-(3,4-dichloroanilino)phthalazin-1-yl]benzamide
SMILESNC(=O)c1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
InChIInChI=1S/C21H14Cl2N4O/c22-17-10-9-14(11-18(17)23)25-21-16-4-2-1-3-15(16)19(26-27-21)12-5-7-13(8-6-12)20(24)28/h1-11H,(H2,24,28)(H,25,27)
InChIKeyLNVAWVUSLGTRMV-UHFFFAOYSA-N
XLogP5.45
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.28
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-(4-Tert-butylphenylamino)phthalazin-1-yl)benzamide
CID 5298698
4-(4-p-Tolylamino-phthalazin-1-yl)-benzamide
CID 1416020
4-(4-(m-Tolylamino)phthalazin-1-yl)benzamide
CID 1416247
2-[4-(4-p-Tolyl-phthalazin-1-ylamino)-phenyl]-acetamide
CID 1385049
4-(4-(3-Chlorophenylamino)phthalazin-1-yl)benzamide
CID 1386118
4-(4-(3-Tert-butylphenylamino)phthalazin-1-yl)benzamide
CID 5298697
4-[4-(2,4-Dimethyl-phenylamino)-phthalazin-1-yl]-benzamide
CID 1419523
(1R,9R)-11-[4-[4-(3-chloroanilino)phthalazin-1-yl]benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9551791
4-(4-(4-Chlorophenylamino)phthalazin-1-yl)benzamide
CID 44402862
4-(4-(4-chlorophenylamino)phthalazin-1-yl)-N-methylbenzamide
CID 44402867
N-(3,4-dichlorophenyl)-4-(4-methylphenyl)phthalazin-1-amine
CID 6411759
4-[4-[4-(Phenylcarbamoyl)anilino]phthalazin-1-yl]benzamide
CID 1388458

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dichloroanilino)phthalazin-1-yl]benzamide?
The IUPAC name of 4-[4-(3,4-dichloroanilino)phthalazin-1-yl]benzamide (CID 1393513) is 4-[4-(3,4-dichloroanilino)phthalazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-(3,4-dichloroanilino)phthalazin-1-yl]benzamide?
The canonical SMILES for 4-[4-(3,4-dichloroanilino)phthalazin-1-yl]benzamide is NC(=O)c1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-(3,4-dichloroanilino)phthalazin-1-yl]benzamide?
The InChIKey is LNVAWVUSLGTRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4O/c22-17-10-9-14(11-18(17)23)25-21-16-4-2-1-3-15(16)19(26-27-21)12-5-7-13(8-6-12)20(24)28/h1-11H,(H2,24,28)(H,25,27).
What are the key properties of 4-[4-(3,4-dichloroanilino)phthalazin-1-yl]benzamide?
4-[4-(3,4-dichloroanilino)phthalazin-1-yl]benzamide has a molecular weight of 409.28 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dichloroanilino)phthalazin-1-yl]benzamide is sourced from PubChem (CID 1393513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).