4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one

C32H26ClN5O4 — CID 3971077

IUPAC4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
SMILESCc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)c2)CC1
InChIInChI=1S/C32H26ClN5O4/c1-21-6-2-3-7-25(21)31(39)36-18-16-35(17-19-36)24-14-15-28(38(41)42)29(20-24)37-32(40)27-9-5-4-8-26(27)30(34-37)22-10-12-23(33)13-11-22/h2-15,20H,16-19H2,1H3
InChIKeyHQQSPWYMJXNJLC-UHFFFAOYSA-N
MW580.04 g/mol
LogP5.89
Rot. Bonds5

About 4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one

4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one (PubChem CID 3971077) has the molecular formula C32H26ClN5O4 and a molecular weight of 580.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
PubChem CID3971077
Molecular FormulaC32H26ClN5O4
Molecular Weight580.04 g/mol
Exact Mass579.17
IUPAC Name4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
SMILESCc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)c2)CC1
InChIInChI=1S/C32H26ClN5O4/c1-21-6-2-3-7-25(21)31(39)36-18-16-35(17-19-36)24-14-15-28(38(41)42)29(20-24)37-32(40)27-9-5-4-8-26(27)30(34-37)22-10-12-23(33)13-11-22/h2-15,20H,16-19H2,1H3
InChIKeyHQQSPWYMJXNJLC-UHFFFAOYSA-N
XLogP5.89
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.04
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 3400985
2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
CID 2951771
2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
CID 3986138
4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
CID 2888161
2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 4239392
1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid
CID 69161505
2-(5-morpholin-4-yl-2-nitrophenyl)-4-phenylphthalazin-1-one
CID 2901797
N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
CID 69162047
4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69162120
CID 89246728
CID 89246728
N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
CID 87717921
4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 44512124

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one?
The IUPAC name of 4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one (CID 3971077) is 4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one?
The canonical SMILES for 4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one is Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)c2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one?
The InChIKey is HQQSPWYMJXNJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN5O4/c1-21-6-2-3-7-25(21)31(39)36-18-16-35(17-19-36)24-14-15-28(38(41)42)29(20-24)37-32(40)27-9-5-4-8-26(27)30(34-37)22-10-12-23(33)13-11-22/h2-15,20H,16-19H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one?
4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one has a molecular weight of 580.04 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one is sourced from PubChem (CID 3971077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).