2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid

C16H11FN2O3 — CID 24811740

IUPAC2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C16H11FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h1-7H,8H2,(H,19,20)(H,21,22)
InChIKeyPAXLJNGPFJEKQX-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.35
Rot. Bonds3

About 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid

2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid (PubChem CID 24811740) has the molecular formula C16H11FN2O3 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
PubChem CID24811740
Molecular FormulaC16H11FN2O3
Molecular Weight298.27 g/mol
Exact Mass298.08
IUPAC Name2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C16H11FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h1-7H,8H2,(H,19,20)(H,21,22)
InChIKeyPAXLJNGPFJEKQX-UHFFFAOYSA-N
XLogP2.35
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Oxo-3,4-dihydrophthalazin-1-yl)acetic acid
CID 348621
4-(4-Carboxyphenyl)phthalazin-1(2H)-one
CID 686231
Methyl 4-(4-oxo-3,4-dihydrophthalazin-1-yl)benzoate
CID 647707
4-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzoic acid
CID 942398
4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid
CID 164616478
Ethyl 4-(3,4-dihydro-4-oxo-1-phthalazinyl)benzoate
CID 762086
(S)-2-(4-hydroxyphthalazin-1-yl)propanoic acid
CID 658971
4-[[(4-fluorobenzoyl)hydrazinylidene]methyl]benzoic Acid
CID 6904687
2-(4-Oxo-3,4-dihydrophthalazin-1-yl)propanoic acid
CID 2836659
2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
CID 12793138
(2Z)-2-(benzoylhydrazinylidene)-2-phenylacetic acid
CID 9566372
1,2-Benzenedicarboxylic acid, mono((diphenylmethylene)hydrazide)
CID 910800

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid (CID 24811740) is 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid is O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.
What is the InChIKey of 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?
The InChIKey is PAXLJNGPFJEKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h1-7H,8H2,(H,19,20)(H,21,22).
What are the key properties of 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid has a molecular weight of 298.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 24811740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).