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

C54H38N2O6 — CID 59317513

IUPAC2-methyl-4-[4-[4-[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]benzoyl]phenoxy]phenyl]phthalazin-1-one
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(-c4ccc(Oc5ccc(C(=O)c6ccc(Oc7ccc(-c8nn(C)c(=O)c9ccccc89)cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H38N2O6/c1-35-7-9-39(10-8-35)52(57)40-17-29-46(30-18-40)60-43-23-11-36(12-24-43)37-13-25-44(26-14-37)61-47-31-19-41(20-32-47)53(58)42-21-33-48(34-22-42)62-45-27-15-38(16-28-45)51-49-5-3-4-6-50(49)54(59)56(2)55-51/h3-34H,1-2H3
InChIKeyPXRHXIIPABLTRF-UHFFFAOYSA-N
MW810.91 g/mol
LogP12.41
Rot. Bonds12

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

2-methyl-4-[4-[4-[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]benzoyl]phenoxy]phenyl]phthalazin-1-one (PubChem CID 59317513) has the molecular formula C54H38N2O6 and a molecular weight of 810.91 g/mol. Its IUPAC name is 2-methyl-4-[4-[4-[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]benzoyl]phenoxy]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[4-[4-[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]benzoyl]phenoxy]phenyl]phthalazin-1-one
PubChem CID59317513
Molecular FormulaC54H38N2O6
Molecular Weight810.91 g/mol
Exact Mass810.27
IUPAC Name2-methyl-4-[4-[4-[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]benzoyl]phenoxy]phenyl]phthalazin-1-one
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(-c4ccc(Oc5ccc(C(=O)c6ccc(Oc7ccc(-c8nn(C)c(=O)c9ccccc89)cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H38N2O6/c1-35-7-9-39(10-8-35)52(57)40-17-29-46(30-18-40)60-43-23-11-36(12-24-43)37-13-25-44(26-14-37)61-47-31-19-41(20-32-47)53(58)42-21-33-48(34-22-42)62-45-27-15-38(16-28-45)51-49-5-3-4-6-50(49)54(59)56(2)55-51/h3-34H,1-2H3
InChIKeyPXRHXIIPABLTRF-UHFFFAOYSA-N
XLogP12.41
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.91
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[4-[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]benzoyl]phenoxy]phenyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[4-[4-[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]benzoyl]phenoxy]phenyl]phthalazin-1-one (CID 59317513) is 2-methyl-4-[4-[4-[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]benzoyl]phenoxy]phenyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[4-[4-[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]benzoyl]phenoxy]phenyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[4-[4-[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]benzoyl]phenoxy]phenyl]phthalazin-1-one is Cc1ccc(C(=O)c2ccc(Oc3ccc(-c4ccc(Oc5ccc(C(=O)c6ccc(Oc7ccc(-c8nn(C)c(=O)c9ccccc89)cc7)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-methyl-4-[4-[4-[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]benzoyl]phenoxy]phenyl]phthalazin-1-one?
The InChIKey is PXRHXIIPABLTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N2O6/c1-35-7-9-39(10-8-35)52(57)40-17-29-46(30-18-40)60-43-23-11-36(12-24-43)37-13-25-44(26-14-37)61-47-31-19-41(20-32-47)53(58)42-21-33-48(34-22-42)62-45-27-15-38(16-28-45)51-49-5-3-4-6-50(49)54(59)56(2)55-51/h3-34H,1-2H3.
What are the key properties of 2-methyl-4-[4-[4-[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]benzoyl]phenoxy]phenyl]phthalazin-1-one?
2-methyl-4-[4-[4-[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]benzoyl]phenoxy]phenyl]phthalazin-1-one has a molecular weight of 810.91 g/mol, XLogP of 12.41, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[4-[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]benzoyl]phenoxy]phenyl]phthalazin-1-one is sourced from PubChem (CID 59317513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).