butyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate

C22H22O3 — CID 174557360

IUPACbutyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate
SMILESCCCCOC(=O)c1c(O)ccc(-c2ccc3ccccc3c2)c1C
InChIInChI=1S/C22H22O3/c1-3-4-13-25-22(24)21-15(2)19(11-12-20(21)23)18-10-9-16-7-5-6-8-17(16)14-18/h5-12,14,23H,3-4,13H2,1-2H3
InChIKeyGXRVXQMZKQBRRT-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.48
Rot. Bonds5

About butyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate

butyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate (PubChem CID 174557360) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is butyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate.

Molecular Properties

Compound Namebutyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate
PubChem CID174557360
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Namebutyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate
SMILESCCCCOC(=O)c1c(O)ccc(-c2ccc3ccccc3c2)c1C
InChIInChI=1S/C22H22O3/c1-3-4-13-25-22(24)21-15(2)19(11-12-20(21)23)18-10-9-16-7-5-6-8-17(16)14-18/h5-12,14,23H,3-4,13H2,1-2H3
InChIKeyGXRVXQMZKQBRRT-UHFFFAOYSA-N
XLogP5.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate?
The IUPAC name of butyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate (CID 174557360) is butyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate.
What is the SMILES notation for butyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate?
The canonical SMILES for butyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate is CCCCOC(=O)c1c(O)ccc(-c2ccc3ccccc3c2)c1C.
What is the InChIKey of butyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate?
The InChIKey is GXRVXQMZKQBRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c1-3-4-13-25-22(24)21-15(2)19(11-12-20(21)23)18-10-9-16-7-5-6-8-17(16)14-18/h5-12,14,23H,3-4,13H2,1-2H3.
What are the key properties of butyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate?
butyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate has a molecular weight of 334.42 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate is sourced from PubChem (CID 174557360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).