(2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate

C26H30O3 — CID 11014638

IUPAC(2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)c2cccc3ccccc23)c(C(C)(C)C)c1
InChIInChI=1S/C26H30O3/c1-25(2,3)21-15-18(28-7)16-22(26(4,5)6)23(21)29-24(27)20-14-10-12-17-11-8-9-13-19(17)20/h8-16H,1-7H3
InChIKeyZCFFOJZLJKYFLL-UHFFFAOYSA-N
MW390.52 g/mol
LogP6.66
Rot. Bonds3

About (2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate

(2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate (PubChem CID 11014638) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate
PubChem CID11014638
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name(2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)c2cccc3ccccc23)c(C(C)(C)C)c1
InChIInChI=1S/C26H30O3/c1-25(2,3)21-15-18(28-7)16-22(26(4,5)6)23(21)29-24(27)20-14-10-12-17-11-8-9-13-19(17)20/h8-16H,1-7H3
InChIKeyZCFFOJZLJKYFLL-UHFFFAOYSA-N
XLogP6.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate (CID 11014638) is (2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate is COc1cc(C(C)(C)C)c(OC(=O)c2cccc3ccccc23)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate?
The InChIKey is ZCFFOJZLJKYFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3/c1-25(2,3)21-15-18(28-7)16-22(26(4,5)6)23(21)29-24(27)20-14-10-12-17-11-8-9-13-19(17)20/h8-16H,1-7H3.
What are the key properties of (2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate?
(2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate is sourced from PubChem (CID 11014638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).