3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid

C23H15N3O3 — CID 18284899

IUPAC3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid
SMILESN#Cc1ccccc1-c1ccc(Cn2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H15N3O3/c24-13-17-5-1-2-6-18(17)16-11-9-15(10-12-16)14-26-22(27)20-8-4-3-7-19(20)21(25-26)23(28)29/h1-12H,14H2,(H,28,29)
InChIKeyGIDMSZSRFAKQPY-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.68
Rot. Bonds4

About 3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid

3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 18284899) has the molecular formula C23H15N3O3 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID18284899
Molecular FormulaC23H15N3O3
Molecular Weight381.39 g/mol
Exact Mass381.11
IUPAC Name3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid
SMILESN#Cc1ccccc1-c1ccc(Cn2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H15N3O3/c24-13-17-5-1-2-6-18(17)16-11-9-15(10-12-16)14-26-22(27)20-8-4-3-7-19(20)21(25-26)23(28)29/h1-12H,14H2,(H,28,29)
InChIKeyGIDMSZSRFAKQPY-UHFFFAOYSA-N
XLogP3.68
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid (CID 18284899) is 3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid is N#Cc1ccccc1-c1ccc(Cn2nc(C(=O)O)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is GIDMSZSRFAKQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O3/c24-13-17-5-1-2-6-18(17)16-11-9-15(10-12-16)14-26-22(27)20-8-4-3-7-19(20)21(25-26)23(28)29/h1-12H,14H2,(H,28,29).
What are the key properties of 3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid?
3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 381.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 18284899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).