4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid

C21H18O4 — CID 15143606

IUPAC4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Oc1c(Cc2ccccc2)ccc2ccccc12
InChIInChI=1S/C21H18O4/c22-19(23)12-13-20(24)25-21-17(14-15-6-2-1-3-7-15)11-10-16-8-4-5-9-18(16)21/h1-11H,12-14H2,(H,22,23)
InChIKeyHVPOJEWRDWOEPM-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.20
Rot. Bonds6

About 4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid

4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid (PubChem CID 15143606) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid
PubChem CID15143606
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Oc1c(Cc2ccccc2)ccc2ccccc12
InChIInChI=1S/C21H18O4/c22-19(23)12-13-20(24)25-21-17(14-15-6-2-1-3-7-15)11-10-16-8-4-5-9-18(16)21/h1-11H,12-14H2,(H,22,23)
InChIKeyHVPOJEWRDWOEPM-UHFFFAOYSA-N
XLogP4.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-1-methoxynaphthalene
CID 15617899
4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid
CID 131751495
[2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate
CID 138111308
4-(2-ethylphenoxy)-4-oxobutanoic acid
CID 54077022
4-(1-methoxynaphthalen-2-yl)-4-oxobutanoic acid
CID 19782206
1-benzylnaphthalene;N-methylmethanamine
CID 70612820
[2-benzyl-6-(hydroxymethyl)phenyl] benzoate
CID 169221968
bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid
CID 174472012
4-naphthalen-1-ylbutanoyl 4-phenylbutanoate
CID 138543453
butanoic acid;phenyl 2-phenylacetate
CID 68544995
naphthalene;2-phenylacetic acid
CID 174965541
3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate
CID 138543173

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid?
The IUPAC name of 4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid (CID 15143606) is 4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid?
The canonical SMILES for 4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid is O=C(O)CCC(=O)Oc1c(Cc2ccccc2)ccc2ccccc12.
What is the InChIKey of 4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid?
The InChIKey is HVPOJEWRDWOEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c22-19(23)12-13-20(24)25-21-17(14-15-6-2-1-3-7-15)11-10-16-8-4-5-9-18(16)21/h1-11H,12-14H2,(H,22,23).
What are the key properties of 4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid?
4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid has a molecular weight of 334.37 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 15143606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).