4-[2-(5-hydroxy-3-oxo-4H-naphthalen-2-yl)-2-oxoethyl]benzoic acid

C19H14O5 — CID 158983024

IUPAC4-[2-(5-hydroxy-3-oxo-4H-naphthalen-2-yl)-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)cc1)C1=Cc2cccc(O)c2CC1=O
InChIInChI=1S/C19H14O5/c20-16-3-1-2-13-9-15(18(22)10-14(13)16)17(21)8-11-4-6-12(7-5-11)19(23)24/h1-7,9,20H,8,10H2,(H,23,24)
InChIKeyJPFUIQCCHVCRPD-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.41
Rot. Bonds4

About 4-[2-(5-hydroxy-3-oxo-4H-naphthalen-2-yl)-2-oxoethyl]benzoic acid

4-[2-(5-hydroxy-3-oxo-4H-naphthalen-2-yl)-2-oxoethyl]benzoic acid (PubChem CID 158983024) has the molecular formula C19H14O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[2-(5-hydroxy-3-oxo-4H-naphthalen-2-yl)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(5-hydroxy-3-oxo-4H-naphthalen-2-yl)-2-oxoethyl]benzoic acid
PubChem CID158983024
Molecular FormulaC19H14O5
Molecular Weight322.32 g/mol
Exact Mass322.08
IUPAC Name4-[2-(5-hydroxy-3-oxo-4H-naphthalen-2-yl)-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)cc1)C1=Cc2cccc(O)c2CC1=O
InChIInChI=1S/C19H14O5/c20-16-3-1-2-13-9-15(18(22)10-14(13)16)17(21)8-11-4-6-12(7-5-11)19(23)24/h1-7,9,20H,8,10H2,(H,23,24)
InChIKeyJPFUIQCCHVCRPD-UHFFFAOYSA-N
XLogP2.41
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-hydroxyphenyl)phenyl]-1-phenylethanone
CID 82541267
5-hydroxy-3,4-dihydronaphthalene-2-carboxylic acid
CID 83829420
4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
CID 82541056
4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid
CID 72714561
4-phenacylbenzoyl iodide
CID 142013538
4-[4-(hydroperoxymethyl)phenyl]benzoic acid
CID 23562064
4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoic acid
CID 10428583
4-(2-oxopentyl)benzoic acid
CID 23022561
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-[2-(methylamino)-2-oxoethyl]benzoic acid
CID 139022603
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
terephthalic acid
CID 160582437

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-hydroxy-3-oxo-4H-naphthalen-2-yl)-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-(5-hydroxy-3-oxo-4H-naphthalen-2-yl)-2-oxoethyl]benzoic acid (CID 158983024) is 4-[2-(5-hydroxy-3-oxo-4H-naphthalen-2-yl)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-(5-hydroxy-3-oxo-4H-naphthalen-2-yl)-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-(5-hydroxy-3-oxo-4H-naphthalen-2-yl)-2-oxoethyl]benzoic acid is O=C(Cc1ccc(C(=O)O)cc1)C1=Cc2cccc(O)c2CC1=O.
What is the InChIKey of 4-[2-(5-hydroxy-3-oxo-4H-naphthalen-2-yl)-2-oxoethyl]benzoic acid?
The InChIKey is JPFUIQCCHVCRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O5/c20-16-3-1-2-13-9-15(18(22)10-14(13)16)17(21)8-11-4-6-12(7-5-11)19(23)24/h1-7,9,20H,8,10H2,(H,23,24).
What are the key properties of 4-[2-(5-hydroxy-3-oxo-4H-naphthalen-2-yl)-2-oxoethyl]benzoic acid?
4-[2-(5-hydroxy-3-oxo-4H-naphthalen-2-yl)-2-oxoethyl]benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-hydroxy-3-oxo-4H-naphthalen-2-yl)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 158983024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).