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

C22H21ClN2O2 — CID 69489772

IUPAC4-(3-chloro-4-ethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCCOc1ccc(C2=NN(c3ccccc3)C(=O)C3CC=CCC23)cc1Cl
InChIInChI=1S/C22H21ClN2O2/c1-2-27-20-13-12-15(14-19(20)23)21-17-10-6-7-11-18(17)22(26)25(24-21)16-8-4-3-5-9-16/h3-9,12-14,17-18H,2,10-11H2,1H3
InChIKeyOUKXFRRIGMEYDR-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.07
Rot. Bonds4

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

4-(3-chloro-4-ethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 69489772) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 4-(3-chloro-4-ethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(3-chloro-4-ethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID69489772
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name4-(3-chloro-4-ethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCCOc1ccc(C2=NN(c3ccccc3)C(=O)C3CC=CCC23)cc1Cl
InChIInChI=1S/C22H21ClN2O2/c1-2-27-20-13-12-15(14-19(20)23)21-17-10-6-7-11-18(17)22(26)25(24-21)16-8-4-3-5-9-16/h3-9,12-14,17-18H,2,10-11H2,1H3
InChIKeyOUKXFRRIGMEYDR-UHFFFAOYSA-N
XLogP5.07
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.07
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-ethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 4-(3-chloro-4-ethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 69489772) is 4-(3-chloro-4-ethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 4-(3-chloro-4-ethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 4-(3-chloro-4-ethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one is CCOc1ccc(C2=NN(c3ccccc3)C(=O)C3CC=CCC23)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-ethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is OUKXFRRIGMEYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c1-2-27-20-13-12-15(14-19(20)23)21-17-10-6-7-11-18(17)22(26)25(24-21)16-8-4-3-5-9-16/h3-9,12-14,17-18H,2,10-11H2,1H3.
What are the key properties of 4-(3-chloro-4-ethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
4-(3-chloro-4-ethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 380.88 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-ethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 69489772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).