naphthalen-1-yl 4-(2-methylpropoxy)benzoate

C21H20O3 — CID 23011607

IUPACnaphthalen-1-yl 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)Oc2cccc3ccccc23)cc1
InChIInChI=1S/C21H20O3/c1-15(2)14-23-18-12-10-17(11-13-18)21(22)24-20-9-5-7-16-6-3-4-8-19(16)20/h3-13,15H,14H2,1-2H3
InChIKeyKBUIGGOMFQMJSW-UHFFFAOYSA-N
MW320.39 g/mol
LogP5.09
Rot. Bonds5

About naphthalen-1-yl 4-(2-methylpropoxy)benzoate

naphthalen-1-yl 4-(2-methylpropoxy)benzoate (PubChem CID 23011607) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is naphthalen-1-yl 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Namenaphthalen-1-yl 4-(2-methylpropoxy)benzoate
PubChem CID23011607
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Namenaphthalen-1-yl 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)Oc2cccc3ccccc23)cc1
InChIInChI=1S/C21H20O3/c1-15(2)14-23-18-12-10-17(11-13-18)21(22)24-20-9-5-7-16-6-3-4-8-19(16)20/h3-13,15H,14H2,1-2H3
InChIKeyKBUIGGOMFQMJSW-UHFFFAOYSA-N
XLogP5.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.39
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-formylphenyl) 4-(2-methylpropoxy)benzoate
CID 23011622
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
3-[4-(2-methylpropoxy)phenyl]-2-naphthalen-1-ylpropanoic acid
CID 112720942
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
naphthalen-1-yl 2-(4-methoxyphenoxy)acetate
CID 7913820
3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552
dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate
CID 139985706
naphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate
CID 44606290
[1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate
CID 158022369
(4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate
CID 17188163
anthracen-1-yl 4-hydroxybenzoate
CID 159973907
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17151563

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 4-(2-methylpropoxy)benzoate?
The IUPAC name of naphthalen-1-yl 4-(2-methylpropoxy)benzoate (CID 23011607) is naphthalen-1-yl 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for naphthalen-1-yl 4-(2-methylpropoxy)benzoate?
The canonical SMILES for naphthalen-1-yl 4-(2-methylpropoxy)benzoate is CC(C)COc1ccc(C(=O)Oc2cccc3ccccc23)cc1.
What is the InChIKey of naphthalen-1-yl 4-(2-methylpropoxy)benzoate?
The InChIKey is KBUIGGOMFQMJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3/c1-15(2)14-23-18-12-10-17(11-13-18)21(22)24-20-9-5-7-16-6-3-4-8-19(16)20/h3-13,15H,14H2,1-2H3.
What are the key properties of naphthalen-1-yl 4-(2-methylpropoxy)benzoate?
naphthalen-1-yl 4-(2-methylpropoxy)benzoate has a molecular weight of 320.39 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 23011607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).