2-[1-(2-methylphenyl)phthalazin-6-yl]oxybenzoic acid

C22H16N2O3 — CID 90370817

IUPAC2-[1-(2-methylphenyl)phthalazin-6-yl]oxybenzoic acid
SMILESCc1ccccc1-c1nncc2cc(Oc3ccccc3C(=O)O)ccc12
InChIInChI=1S/C22H16N2O3/c1-14-6-2-3-7-17(14)21-18-11-10-16(12-15(18)13-23-24-21)27-20-9-5-4-8-19(20)22(25)26/h2-13H,1H3,(H,25,26)
InChIKeyXMUOUCHGEXGDRC-UHFFFAOYSA-N
MW356.38 g/mol
LogP5.10
Rot. Bonds4

About 2-[1-(2-methylphenyl)phthalazin-6-yl]oxybenzoic acid

2-[1-(2-methylphenyl)phthalazin-6-yl]oxybenzoic acid (PubChem CID 90370817) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-[1-(2-methylphenyl)phthalazin-6-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-[1-(2-methylphenyl)phthalazin-6-yl]oxybenzoic acid
PubChem CID90370817
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name2-[1-(2-methylphenyl)phthalazin-6-yl]oxybenzoic acid
SMILESCc1ccccc1-c1nncc2cc(Oc3ccccc3C(=O)O)ccc12
InChIInChI=1S/C22H16N2O3/c1-14-6-2-3-7-17(14)21-18-11-10-16(12-15(18)13-23-24-21)27-20-9-5-4-8-19(20)22(25)26/h2-13H,1H3,(H,25,26)
InChIKeyXMUOUCHGEXGDRC-UHFFFAOYSA-N
XLogP5.10
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.38
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-phthalazin-1-yloxybenzoic acid
CID 107672665
2-(3-methyl-4-propan-2-ylphenoxy)benzoic acid
CID 29047649
2-methyl-4-(2-methylphenoxy)benzoic acid
CID 62135465
2-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzoic acid
CID 160938968
2-hydroxy-4-(2-methylphenoxy)benzoic acid
CID 164975487
2-phenoxybenzoic acid;propan-2-ol
CID 159883753
5-methyl-2-phthalazin-1-yloxybenzoic acid
CID 61396297
2-(2-methylquinolin-4-yl)oxybenzoic acid
CID 61395430
3-(2-methylphenyl)naphthalene-2-carboxylic acid
CID 171127461
2-(4-amino-3-fluorophenoxy)benzoic acid
CID 175103965
5-(2-methylphenoxy)pyridine-2-carboxylic acid
CID 83643883
4-cinnolin-4-yloxy-2-fluorobenzoic acid
CID 107677502

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylphenyl)phthalazin-6-yl]oxybenzoic acid?
The IUPAC name of 2-[1-(2-methylphenyl)phthalazin-6-yl]oxybenzoic acid (CID 90370817) is 2-[1-(2-methylphenyl)phthalazin-6-yl]oxybenzoic acid.
What is the SMILES notation for 2-[1-(2-methylphenyl)phthalazin-6-yl]oxybenzoic acid?
The canonical SMILES for 2-[1-(2-methylphenyl)phthalazin-6-yl]oxybenzoic acid is Cc1ccccc1-c1nncc2cc(Oc3ccccc3C(=O)O)ccc12.
What is the InChIKey of 2-[1-(2-methylphenyl)phthalazin-6-yl]oxybenzoic acid?
The InChIKey is XMUOUCHGEXGDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3/c1-14-6-2-3-7-17(14)21-18-11-10-16(12-15(18)13-23-24-21)27-20-9-5-4-8-19(20)22(25)26/h2-13H,1H3,(H,25,26).
What are the key properties of 2-[1-(2-methylphenyl)phthalazin-6-yl]oxybenzoic acid?
2-[1-(2-methylphenyl)phthalazin-6-yl]oxybenzoic acid has a molecular weight of 356.38 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylphenyl)phthalazin-6-yl]oxybenzoic acid is sourced from PubChem (CID 90370817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).