4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one

C31H26N2O3 — CID 58671556

IUPAC4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one
SMILESCCOc1ccc(-c2nn(-c3ccc(C(=O)c4ccc(CC)cc4)cc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C31H26N2O3/c1-3-21-9-11-23(12-10-21)30(34)24-13-17-25(18-14-24)33-31(35)28-8-6-5-7-27(28)29(32-33)22-15-19-26(20-16-22)36-4-2/h5-20H,3-4H2,1-2H3
InChIKeyKVTNIFURIOQMLB-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.24
Rot. Bonds7

About 4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one

4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one (PubChem CID 58671556) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one
PubChem CID58671556
Molecular FormulaC31H26N2O3
Molecular Weight474.56 g/mol
Exact Mass474.19
IUPAC Name4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one
SMILESCCOc1ccc(-c2nn(-c3ccc(C(=O)c4ccc(CC)cc4)cc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C31H26N2O3/c1-3-21-9-11-23(12-10-21)30(34)24-13-17-25(18-14-24)33-31(35)28-8-6-5-7-27(28)29(32-33)22-15-19-26(20-16-22)36-4-2/h5-20H,3-4H2,1-2H3
InChIKeyKVTNIFURIOQMLB-UHFFFAOYSA-N
XLogP6.24
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one?
The IUPAC name of 4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one (CID 58671556) is 4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one.
What is the SMILES notation for 4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one?
The canonical SMILES for 4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one is CCOc1ccc(-c2nn(-c3ccc(C(=O)c4ccc(CC)cc4)cc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one?
The InChIKey is KVTNIFURIOQMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3/c1-3-21-9-11-23(12-10-21)30(34)24-13-17-25(18-14-24)33-31(35)28-8-6-5-7-27(28)29(32-33)22-15-19-26(20-16-22)36-4-2/h5-20H,3-4H2,1-2H3.
What are the key properties of 4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one?
4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one has a molecular weight of 474.56 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one is sourced from PubChem (CID 58671556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).