4-(3-chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one

C21H19ClN2O2 — CID 10861494

IUPAC4-(3-chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccccc3)C(=O)C3CC=CCC23)cc1Cl
InChIInChI=1S/C21H19ClN2O2/c1-26-19-12-11-14(13-18(19)22)20-16-9-5-6-10-17(16)21(25)24(23-20)15-7-3-2-4-8-15/h2-8,11-13,16-17H,9-10H2,1H3
InChIKeyQFAHXLIVMRUENH-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.68
Rot. Bonds3

About 4-(3-chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one

4-(3-chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 10861494) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID10861494
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name4-(3-chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccccc3)C(=O)C3CC=CCC23)cc1Cl
InChIInChI=1S/C21H19ClN2O2/c1-26-19-12-11-14(13-18(19)22)20-16-9-5-6-10-17(16)21(25)24(23-20)15-7-3-2-4-8-15/h2-8,11-13,16-17H,9-10H2,1H3
InChIKeyQFAHXLIVMRUENH-UHFFFAOYSA-N
XLogP4.68
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 10861494) is 4-(3-chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(c3ccccc3)C(=O)C3CC=CCC23)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is QFAHXLIVMRUENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c1-26-19-12-11-14(13-18(19)22)20-16-9-5-6-10-17(16)21(25)24(23-20)15-7-3-2-4-8-15/h2-8,11-13,16-17H,9-10H2,1H3.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
4-(3-chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 366.85 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 10861494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).