2-(3-benzyl-4-oxophthalazin-1-yl)acetic acid

C17H14N2O3 — CID 793417

IUPAC2-(3-benzyl-4-oxophthalazin-1-yl)acetic acid
SMILESO=C(O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C17H14N2O3/c20-16(21)10-15-13-8-4-5-9-14(13)17(22)19(18-15)11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21)
InChIKeyRQPPZGICNYEPHM-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.07
Rot. Bonds4

About 2-(3-benzyl-4-oxophthalazin-1-yl)acetic acid

2-(3-benzyl-4-oxophthalazin-1-yl)acetic acid (PubChem CID 793417) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxophthalazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-benzyl-4-oxophthalazin-1-yl)acetic acid
PubChem CID793417
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name2-(3-benzyl-4-oxophthalazin-1-yl)acetic acid
SMILESO=C(O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C17H14N2O3/c20-16(21)10-15-13-8-4-5-9-14(13)17(22)19(18-15)11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21)
InChIKeyRQPPZGICNYEPHM-UHFFFAOYSA-N
XLogP2.07
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ponalrestat
CID 5278
2-(4-Oxo-3,4-dihydrophthalazin-1-yl)acetic acid
CID 348621
(1-Oxo-2(1H)-phthalazinyl)acetic acid
CID 977525
(4-Benzyl-1-oxophthalazin-2(1H)-yl)acetic acid
CID 646907
2-(4-Methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetic acid
CID 819380
Talastine
CID 65624
2-Methyl-4-(phenylmethyl)phthalazin-1-one
CID 619552
Ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
CID 895376
(1-Oxo-4-phenyl-2(1H)-phthalazinyl)acetic acid
CID 819382
3-Benzyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2385994
3-Methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxylic acid
CID 704992
2-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid
CID 706524

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxophthalazin-1-yl)acetic acid?
The IUPAC name of 2-(3-benzyl-4-oxophthalazin-1-yl)acetic acid (CID 793417) is 2-(3-benzyl-4-oxophthalazin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-benzyl-4-oxophthalazin-1-yl)acetic acid?
The canonical SMILES for 2-(3-benzyl-4-oxophthalazin-1-yl)acetic acid is O=C(O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 2-(3-benzyl-4-oxophthalazin-1-yl)acetic acid?
The InChIKey is RQPPZGICNYEPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-16(21)10-15-13-8-4-5-9-14(13)17(22)19(18-15)11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21).
What are the key properties of 2-(3-benzyl-4-oxophthalazin-1-yl)acetic acid?
2-(3-benzyl-4-oxophthalazin-1-yl)acetic acid has a molecular weight of 294.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxophthalazin-1-yl)acetic acid is sourced from PubChem (CID 793417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).