2-(3-naphthalen-2-yl-3-oxo-1-phenylpropyl)propanedioic acid

C22H18O5 — CID 66759431

IUPAC2-(3-naphthalen-2-yl-3-oxo-1-phenylpropyl)propanedioic acid
SMILESO=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C22H18O5/c23-19(17-11-10-14-6-4-5-9-16(14)12-17)13-18(15-7-2-1-3-8-15)20(21(24)25)22(26)27/h1-12,18,20H,13H2,(H,24,25)(H,26,27)
InChIKeyRNDONKSLYZHHCF-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.98
Rot. Bonds7

About 2-(3-naphthalen-2-yl-3-oxo-1-phenylpropyl)propanedioic acid

2-(3-naphthalen-2-yl-3-oxo-1-phenylpropyl)propanedioic acid (PubChem CID 66759431) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-(3-naphthalen-2-yl-3-oxo-1-phenylpropyl)propanedioic acid.

Molecular Properties

Compound Name2-(3-naphthalen-2-yl-3-oxo-1-phenylpropyl)propanedioic acid
PubChem CID66759431
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name2-(3-naphthalen-2-yl-3-oxo-1-phenylpropyl)propanedioic acid
SMILESO=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C22H18O5/c23-19(17-11-10-14-6-4-5-9-16(14)12-17)13-18(15-7-2-1-3-8-15)20(21(24)25)22(26)27/h1-12,18,20H,13H2,(H,24,25)(H,26,27)
InChIKeyRNDONKSLYZHHCF-UHFFFAOYSA-N
XLogP3.98
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-naphthalen-2-yl-3-oxo-1-phenylpropyl)propanedioic acid?
The IUPAC name of 2-(3-naphthalen-2-yl-3-oxo-1-phenylpropyl)propanedioic acid (CID 66759431) is 2-(3-naphthalen-2-yl-3-oxo-1-phenylpropyl)propanedioic acid.
What is the SMILES notation for 2-(3-naphthalen-2-yl-3-oxo-1-phenylpropyl)propanedioic acid?
The canonical SMILES for 2-(3-naphthalen-2-yl-3-oxo-1-phenylpropyl)propanedioic acid is O=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 2-(3-naphthalen-2-yl-3-oxo-1-phenylpropyl)propanedioic acid?
The InChIKey is RNDONKSLYZHHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5/c23-19(17-11-10-14-6-4-5-9-16(14)12-17)13-18(15-7-2-1-3-8-15)20(21(24)25)22(26)27/h1-12,18,20H,13H2,(H,24,25)(H,26,27).
What are the key properties of 2-(3-naphthalen-2-yl-3-oxo-1-phenylpropyl)propanedioic acid?
2-(3-naphthalen-2-yl-3-oxo-1-phenylpropyl)propanedioic acid has a molecular weight of 362.38 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-naphthalen-2-yl-3-oxo-1-phenylpropyl)propanedioic acid is sourced from PubChem (CID 66759431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).