methyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate

C21H16O5 — CID 58209954

IUPACmethyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CC(=O)c2cc3ccccc3cc2O)cc1
InChIInChI=1S/C21H16O5/c1-26-21(25)14-8-6-13(7-9-14)18(22)12-20(24)17-10-15-4-2-3-5-16(15)11-19(17)23/h2-11,23H,12H2,1H3
InChIKeyPSMVOWLDSPMBKW-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.79
Rot. Bonds5

About methyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate

methyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate (PubChem CID 58209954) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is methyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate
PubChem CID58209954
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Namemethyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CC(=O)c2cc3ccccc3cc2O)cc1
InChIInChI=1S/C21H16O5/c1-26-21(25)14-8-6-13(7-9-14)18(22)12-20(24)17-10-15-4-2-3-5-16(15)11-19(17)23/h2-11,23H,12H2,1H3
InChIKeyPSMVOWLDSPMBKW-UHFFFAOYSA-N
XLogP3.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 895058
ethane;methyl naphthalene-2-carboxylate
CID 143895262
3-hydroxy-N'-(4-methoxybenzoyl)naphthalene-2-carbohydrazide
CID 806093
1-(3-hydroxynaphthalen-2-yl)-3-methylbutan-1-one
CID 58544370
3-amino-1-(3-hydroxynaphthalen-2-yl)propan-1-one
CID 117306698
1-(3-hydroxynaphthalen-2-yl)-2-methylsulfinylethanone
CID 12715520
methyl 7-carbamoyl-3-hydroxynaphthalene-2-carboxylate
CID 24890587
[2-(2-methylpropylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812083
anisole;methyl 4-methoxybenzoate
CID 158093995
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891483
methyl 4-benzoyl-3-hydroxybenzoate
CID 132545644
1-(5-acetyl-2-hydroxyphenyl)-3-phenylpropane-1,3-dione
CID 10107801

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate?
The IUPAC name of methyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate (CID 58209954) is methyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate.
What is the SMILES notation for methyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate?
The canonical SMILES for methyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate is COC(=O)c1ccc(C(=O)CC(=O)c2cc3ccccc3cc2O)cc1.
What is the InChIKey of methyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate?
The InChIKey is PSMVOWLDSPMBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5/c1-26-21(25)14-8-6-13(7-9-14)18(22)12-20(24)17-10-15-4-2-3-5-16(15)11-19(17)23/h2-11,23H,12H2,1H3.
What are the key properties of methyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate?
methyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate has a molecular weight of 348.35 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate is sourced from PubChem (CID 58209954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).