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

C26H28N2O3 — CID 11729404

IUPAC4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccccc3)C(=O)C3CC=CCC23)cc1OC1CCCC1
InChIInChI=1S/C26H28N2O3/c1-30-23-16-15-18(17-24(23)31-20-11-5-6-12-20)25-21-13-7-8-14-22(21)26(29)28(27-25)19-9-3-2-4-10-19/h2-4,7-10,15-17,20-22H,5-6,11-14H2,1H3
InChIKeyCMEUONJHZIAWNP-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.35
Rot. Bonds5

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

4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 11729404) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID11729404
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccccc3)C(=O)C3CC=CCC23)cc1OC1CCCC1
InChIInChI=1S/C26H28N2O3/c1-30-23-16-15-18(17-24(23)31-20-11-5-6-12-20)25-21-13-7-8-14-22(21)26(29)28(27-25)19-9-3-2-4-10-19/h2-4,7-10,15-17,20-22H,5-6,11-14H2,1H3
InChIKeyCMEUONJHZIAWNP-UHFFFAOYSA-N
XLogP5.35
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 11729404) is 4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(c3ccccc3)C(=O)C3CC=CCC23)cc1OC1CCCC1.
What is the InChIKey of 4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is CMEUONJHZIAWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-30-23-16-15-18(17-24(23)31-20-11-5-6-12-20)25-21-13-7-8-14-22(21)26(29)28(27-25)19-9-3-2-4-10-19/h2-4,7-10,15-17,20-22H,5-6,11-14H2,1H3.
What are the key properties of 4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 416.52 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 11729404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).