[4-[4-(3,4-dichlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone

C25H20Cl2N4O — CID 46890991

IUPAC[4-[4-(3,4-dichlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2nnc(-c3ccc(Cl)c(Cl)c3)c3ccccc23)CC1
InChIInChI=1S/C25H20Cl2N4O/c26-21-11-10-18(16-22(21)27)23-19-8-4-5-9-20(19)24(29-28-23)30-12-14-31(15-13-30)25(32)17-6-2-1-3-7-17/h1-11,16H,12-15H2
InChIKeyMXFIWOYHQSHCOX-UHFFFAOYSA-N
MW463.37 g/mol
LogP5.57
Rot. Bonds3

About [4-[4-(3,4-dichlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone

[4-[4-(3,4-dichlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 46890991) has the molecular formula C25H20Cl2N4O and a molecular weight of 463.37 g/mol. Its IUPAC name is [4-[4-(3,4-dichlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(3,4-dichlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
PubChem CID46890991
Molecular FormulaC25H20Cl2N4O
Molecular Weight463.37 g/mol
Exact Mass462.10
IUPAC Name[4-[4-(3,4-dichlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2nnc(-c3ccc(Cl)c(Cl)c3)c3ccccc23)CC1
InChIInChI=1S/C25H20Cl2N4O/c26-21-11-10-18(16-22(21)27)23-19-8-4-5-9-20(19)24(29-28-23)30-12-14-31(15-13-30)25(32)17-6-2-1-3-7-17/h1-11,16H,12-15H2
InChIKeyMXFIWOYHQSHCOX-UHFFFAOYSA-N
XLogP5.57
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,4-dichlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-(3,4-dichlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone (CID 46890991) is [4-[4-(3,4-dichlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-(3,4-dichlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-(3,4-dichlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(c2nnc(-c3ccc(Cl)c(Cl)c3)c3ccccc23)CC1.
What is the InChIKey of [4-[4-(3,4-dichlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is MXFIWOYHQSHCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O/c26-21-11-10-18(16-22(21)27)23-19-8-4-5-9-20(19)24(29-28-23)30-12-14-31(15-13-30)25(32)17-6-2-1-3-7-17/h1-11,16H,12-15H2.
What are the key properties of [4-[4-(3,4-dichlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
[4-[4-(3,4-dichlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 463.37 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,4-dichlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 46890991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).