3-methyl-4-phthalazin-1-yloxybenzoic acid

C16H12N2O3 — CID 107672852

IUPAC3-methyl-4-phthalazin-1-yloxybenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1nncc2ccccc12
InChIInChI=1S/C16H12N2O3/c1-10-8-11(16(19)20)6-7-14(10)21-15-13-5-3-2-4-12(13)9-17-18-15/h2-9H,1H3,(H,19,20)
InChIKeyHCFIZANJJQPJEJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.43
Rot. Bonds3

About 3-methyl-4-phthalazin-1-yloxybenzoic acid

3-methyl-4-phthalazin-1-yloxybenzoic acid (PubChem CID 107672852) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-methyl-4-phthalazin-1-yloxybenzoic acid.

Molecular Properties

Compound Name3-methyl-4-phthalazin-1-yloxybenzoic acid
PubChem CID107672852
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name3-methyl-4-phthalazin-1-yloxybenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1nncc2ccccc12
InChIInChI=1S/C16H12N2O3/c1-10-8-11(16(19)20)6-7-14(10)21-15-13-5-3-2-4-12(13)9-17-18-15/h2-9H,1H3,(H,19,20)
InChIKeyHCFIZANJJQPJEJ-UHFFFAOYSA-N
XLogP3.43
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-phthalazin-1-yloxybenzoic acid
CID 61396381
5-methyl-2-phthalazin-1-yloxybenzoic acid
CID 61396297
4-cinnolin-4-yloxy-3-methylbenzoic acid
CID 107672871
2-methyl-4-phthalazin-1-yloxybenzoic acid
CID 107672665
4-(2-methoxyphenoxy)-3-methylbenzoic acid
CID 62120451
1-(5-amino-2-phthalazin-1-yloxyphenyl)ethanone
CID 116541453
3-methyl-4-quinoxalin-2-yloxybenzoic acid
CID 107672759
2-oxopropanedial;tetrakis(1-phthalazin-1-yloxyphthalazine)
CID 174500903
3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid
CID 107672815
3-fluoro-4-phthalazin-1-yloxyaniline
CID 43517076
4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672787
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phthalazin-1-yloxybenzoic acid?
The IUPAC name of 3-methyl-4-phthalazin-1-yloxybenzoic acid (CID 107672852) is 3-methyl-4-phthalazin-1-yloxybenzoic acid.
What is the SMILES notation for 3-methyl-4-phthalazin-1-yloxybenzoic acid?
The canonical SMILES for 3-methyl-4-phthalazin-1-yloxybenzoic acid is Cc1cc(C(=O)O)ccc1Oc1nncc2ccccc12.
What is the InChIKey of 3-methyl-4-phthalazin-1-yloxybenzoic acid?
The InChIKey is HCFIZANJJQPJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-10-8-11(16(19)20)6-7-14(10)21-15-13-5-3-2-4-12(13)9-17-18-15/h2-9H,1H3,(H,19,20).
What are the key properties of 3-methyl-4-phthalazin-1-yloxybenzoic acid?
3-methyl-4-phthalazin-1-yloxybenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phthalazin-1-yloxybenzoic acid is sourced from PubChem (CID 107672852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).