2-methyl-4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phthalazin-1-one

C29H22N2O3 — CID 59317509

IUPAC2-methyl-4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phthalazin-1-one
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(-c4nn(C)c(=O)c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C29H22N2O3/c1-19-7-9-21(10-8-19)28(32)22-13-17-24(18-14-22)34-23-15-11-20(12-16-23)27-25-5-3-4-6-26(25)29(33)31(2)30-27/h3-18H,1-2H3
InChIKeyAQPXXLLYHFVTHM-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.93
Rot. Bonds5

About 2-methyl-4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phthalazin-1-one

2-methyl-4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phthalazin-1-one (PubChem CID 59317509) has the molecular formula C29H22N2O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-methyl-4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phthalazin-1-one
PubChem CID59317509
Molecular FormulaC29H22N2O3
Molecular Weight446.51 g/mol
Exact Mass446.16
IUPAC Name2-methyl-4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phthalazin-1-one
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(-c4nn(C)c(=O)c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C29H22N2O3/c1-19-7-9-21(10-8-19)28(32)22-13-17-24(18-14-22)34-23-15-11-20(12-16-23)27-25-5-3-4-6-26(25)29(33)31(2)30-27/h3-18H,1-2H3
InChIKeyAQPXXLLYHFVTHM-UHFFFAOYSA-N
XLogP5.93
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phthalazin-1-one (CID 59317509) is 2-methyl-4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phthalazin-1-one is Cc1ccc(C(=O)c2ccc(Oc3ccc(-c4nn(C)c(=O)c5ccccc45)cc3)cc2)cc1.
What is the InChIKey of 2-methyl-4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phthalazin-1-one?
The InChIKey is AQPXXLLYHFVTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3/c1-19-7-9-21(10-8-19)28(32)22-13-17-24(18-14-22)34-23-15-11-20(12-16-23)27-25-5-3-4-6-26(25)29(33)31(2)30-27/h3-18H,1-2H3.
What are the key properties of 2-methyl-4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phthalazin-1-one?
2-methyl-4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phthalazin-1-one has a molecular weight of 446.51 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phthalazin-1-one is sourced from PubChem (CID 59317509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).