2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one

C20H22N2O2 — CID 15959123

IUPAC2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one
SMILESCCCCn1nc(Cc2ccc(OC)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H22N2O2/c1-3-4-13-22-20(23)18-8-6-5-7-17(18)19(21-22)14-15-9-11-16(24-2)12-10-15/h5-12H,3-4,13-14H2,1-2H3
InChIKeyYNQLKXADMSLXBE-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.80
Rot. Bonds6

About 2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one

2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one (PubChem CID 15959123) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one
PubChem CID15959123
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one
SMILESCCCCn1nc(Cc2ccc(OC)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H22N2O2/c1-3-4-13-22-20(23)18-8-6-5-7-17(18)19(21-22)14-15-9-11-16(24-2)12-10-15/h5-12H,3-4,13-14H2,1-2H3
InChIKeyYNQLKXADMSLXBE-UHFFFAOYSA-N
XLogP3.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one?
The IUPAC name of 2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one (CID 15959123) is 2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one is CCCCn1nc(Cc2ccc(OC)cc2)c2ccccc2c1=O.
What is the InChIKey of 2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one?
The InChIKey is YNQLKXADMSLXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-4-13-22-20(23)18-8-6-5-7-17(18)19(21-22)14-15-9-11-16(24-2)12-10-15/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one?
2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one has a molecular weight of 322.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 15959123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).