4-[4-[4-(phenylcarbamoyl)anilino]phthalazin-1-yl]benzamide

C28H21N5O2 — CID 1388458

IUPAC4-[4-[4-(phenylcarbamoyl)anilino]phthalazin-1-yl]benzamide
SMILESNC(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)Nc4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H21N5O2/c29-26(34)19-12-10-18(11-13-19)25-23-8-4-5-9-24(23)27(33-32-25)30-22-16-14-20(15-17-22)28(35)31-21-6-2-1-3-7-21/h1-17H,(H2,29,34)(H,30,33)(H,31,35)
InChIKeyLQUPGYZNRMALJO-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.39
Rot. Bonds6

About 4-[4-[4-(phenylcarbamoyl)anilino]phthalazin-1-yl]benzamide

4-[4-[4-(phenylcarbamoyl)anilino]phthalazin-1-yl]benzamide (PubChem CID 1388458) has the molecular formula C28H21N5O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 4-[4-[4-(phenylcarbamoyl)anilino]phthalazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-[4-(phenylcarbamoyl)anilino]phthalazin-1-yl]benzamide
PubChem CID1388458
Molecular FormulaC28H21N5O2
Molecular Weight459.51 g/mol
Exact Mass459.17
IUPAC Name4-[4-[4-(phenylcarbamoyl)anilino]phthalazin-1-yl]benzamide
SMILESNC(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)Nc4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H21N5O2/c29-26(34)19-12-10-18(11-13-19)25-23-8-4-5-9-24(23)27(33-32-25)30-22-16-14-20(15-17-22)28(35)31-21-6-2-1-3-7-21/h1-17H,(H2,29,34)(H,30,33)(H,31,35)
InChIKeyLQUPGYZNRMALJO-UHFFFAOYSA-N
XLogP5.39
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(phenylcarbamoyl)anilino]phthalazin-1-yl]benzamide?
The IUPAC name of 4-[4-[4-(phenylcarbamoyl)anilino]phthalazin-1-yl]benzamide (CID 1388458) is 4-[4-[4-(phenylcarbamoyl)anilino]phthalazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-[4-(phenylcarbamoyl)anilino]phthalazin-1-yl]benzamide?
The canonical SMILES for 4-[4-[4-(phenylcarbamoyl)anilino]phthalazin-1-yl]benzamide is NC(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)Nc4ccccc4)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[4-(phenylcarbamoyl)anilino]phthalazin-1-yl]benzamide?
The InChIKey is LQUPGYZNRMALJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O2/c29-26(34)19-12-10-18(11-13-19)25-23-8-4-5-9-24(23)27(33-32-25)30-22-16-14-20(15-17-22)28(35)31-21-6-2-1-3-7-21/h1-17H,(H2,29,34)(H,30,33)(H,31,35).
What are the key properties of 4-[4-[4-(phenylcarbamoyl)anilino]phthalazin-1-yl]benzamide?
4-[4-[4-(phenylcarbamoyl)anilino]phthalazin-1-yl]benzamide has a molecular weight of 459.51 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(phenylcarbamoyl)anilino]phthalazin-1-yl]benzamide is sourced from PubChem (CID 1388458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).