3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoic acid

C18H20N2O3 — CID 69309486

IUPAC3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoic acid
SMILESCC(Cc1n[nH]c(=O)c2c1CCCC2)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H20N2O3/c1-11(12-5-4-6-13(10-12)18(22)23)9-16-14-7-2-3-8-15(14)17(21)20-19-16/h4-6,10-11H,2-3,7-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyTZYYONJLTZXIHZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.69
Rot. Bonds4

About 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoic acid

3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoic acid (PubChem CID 69309486) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoic acid
PubChem CID69309486
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoic acid
SMILESCC(Cc1n[nH]c(=O)c2c1CCCC2)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H20N2O3/c1-11(12-5-4-6-13(10-12)18(22)23)9-16-14-7-2-3-8-15(14)17(21)20-19-16/h4-6,10-11H,2-3,7-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyTZYYONJLTZXIHZ-UHFFFAOYSA-N
XLogP2.69
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoic acid?
The IUPAC name of 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoic acid (CID 69309486) is 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoic acid.
What is the SMILES notation for 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoic acid?
The canonical SMILES for 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoic acid is CC(Cc1n[nH]c(=O)c2c1CCCC2)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoic acid?
The InChIKey is TZYYONJLTZXIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11(12-5-4-6-13(10-12)18(22)23)9-16-14-7-2-3-8-15(14)17(21)20-19-16/h4-6,10-11H,2-3,7-9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoic acid?
3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoic acid has a molecular weight of 312.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoic acid is sourced from PubChem (CID 69309486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).