3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid

C22H18N2O3 — CID 46175680

IUPAC3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid
SMILESO=C(O)CCn1nc(Cc2cccc3ccccc23)c2ccccc2c1=O
InChIInChI=1S/C22H18N2O3/c25-21(26)12-13-24-22(27)19-11-4-3-10-18(19)20(23-24)14-16-8-5-7-15-6-1-2-9-17(15)16/h1-11H,12-14H2,(H,25,26)
InChIKeyPLQKNZNFQYVDLU-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.62
Rot. Bonds5

About 3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid

3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid (PubChem CID 46175680) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid
PubChem CID46175680
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid
SMILESO=C(O)CCn1nc(Cc2cccc3ccccc23)c2ccccc2c1=O
InChIInChI=1S/C22H18N2O3/c25-21(26)12-13-24-22(27)19-11-4-3-10-18(19)20(23-24)14-16-8-5-7-15-6-1-2-9-17(15)16/h1-11H,12-14H2,(H,25,26)
InChIKeyPLQKNZNFQYVDLU-UHFFFAOYSA-N
XLogP3.62
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid?
The IUPAC name of 3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid (CID 46175680) is 3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid is O=C(O)CCn1nc(Cc2cccc3ccccc23)c2ccccc2c1=O.
What is the InChIKey of 3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid?
The InChIKey is PLQKNZNFQYVDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c25-21(26)12-13-24-22(27)19-11-4-3-10-18(19)20(23-24)14-16-8-5-7-15-6-1-2-9-17(15)16/h1-11H,12-14H2,(H,25,26).
What are the key properties of 3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid?
3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid has a molecular weight of 358.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid is sourced from PubChem (CID 46175680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).