4-(2-hydroxynaphthalen-1-yl)-2-oxobutanoic acid

C14H12O4 — CID 82185756

IUPAC4-(2-hydroxynaphthalen-1-yl)-2-oxobutanoic acid
SMILESO=C(O)C(=O)CCc1c(O)ccc2ccccc12
InChIInChI=1S/C14H12O4/c15-12-7-5-9-3-1-2-4-10(9)11(12)6-8-13(16)14(17)18/h1-5,7,15H,6,8H2,(H,17,18)
InChIKeyNCZGAUKODSFTJW-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.13
Rot. Bonds4

About 4-(2-hydroxynaphthalen-1-yl)-2-oxobutanoic acid

4-(2-hydroxynaphthalen-1-yl)-2-oxobutanoic acid (PubChem CID 82185756) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-(2-hydroxynaphthalen-1-yl)-2-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-hydroxynaphthalen-1-yl)-2-oxobutanoic acid
PubChem CID82185756
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name4-(2-hydroxynaphthalen-1-yl)-2-oxobutanoic acid
SMILESO=C(O)C(=O)CCc1c(O)ccc2ccccc12
InChIInChI=1S/C14H12O4/c15-12-7-5-9-3-1-2-4-10(9)11(12)6-8-13(16)14(17)18/h1-5,7,15H,6,8H2,(H,17,18)
InChIKeyNCZGAUKODSFTJW-UHFFFAOYSA-N
XLogP2.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxynaphthalen-1-yl)-1-phenylpropan-1-one
CID 56688148
1-(2-hydroxyethyl)naphthalen-2-ol
CID 19602212
1-(2-nitroethyl)naphthalen-2-ol
CID 13357014
benzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol
CID 69303961
1-(2-aminooxyethyl)naphthalen-2-ol
CID 117291431
1-[(E)-but-2-enyl]naphthalen-2-ol
CID 11564655
1-[2-(2-bromophenyl)ethyl]naphthalen-2-ol
CID 177465665
bis(2-hydroxynaphthalen-1-yl)methanone
CID 68928260
2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]acetic acid
CID 65065277
1-[2-(4-methylpiperazin-1-yl)ethyl]naphthalen-2-ol
CID 175567947
1-[(1-hydroxynaphthalen-2-yl)methyl]naphthalen-2-ol
CID 15213459
3-(2-ethoxynaphthalen-1-yl)propanoic acid
CID 9149906

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxynaphthalen-1-yl)-2-oxobutanoic acid?
The IUPAC name of 4-(2-hydroxynaphthalen-1-yl)-2-oxobutanoic acid (CID 82185756) is 4-(2-hydroxynaphthalen-1-yl)-2-oxobutanoic acid.
What is the SMILES notation for 4-(2-hydroxynaphthalen-1-yl)-2-oxobutanoic acid?
The canonical SMILES for 4-(2-hydroxynaphthalen-1-yl)-2-oxobutanoic acid is O=C(O)C(=O)CCc1c(O)ccc2ccccc12.
What is the InChIKey of 4-(2-hydroxynaphthalen-1-yl)-2-oxobutanoic acid?
The InChIKey is NCZGAUKODSFTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c15-12-7-5-9-3-1-2-4-10(9)11(12)6-8-13(16)14(17)18/h1-5,7,15H,6,8H2,(H,17,18).
What are the key properties of 4-(2-hydroxynaphthalen-1-yl)-2-oxobutanoic acid?
4-(2-hydroxynaphthalen-1-yl)-2-oxobutanoic acid has a molecular weight of 244.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxynaphthalen-1-yl)-2-oxobutanoic acid is sourced from PubChem (CID 82185756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).