(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'}

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

(2,6-ditert-butyl-4-methoxyphenyl) 1-naphthalen-1-ylnaphthalene-2-carboxylate
CID 10506037
(2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate
CID 15268806
(2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate
CID 10864108
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate
CID 102115782
(2,4,6-tribromophenyl) naphthalene-1-carboxylate
CID 4586991
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
(2-methoxycarbonyl-6-propanoylphenyl) naphthalene-1-carboxylate
CID 19972770
1-(3-methoxyphenyl)-2-naphthalen-1-ylethane-1,2-dione
CID 56956967
[2-(4-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate
CID 71769634
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
methyl 3-tert-butylnaphthalene-2-carboxylate
CID 58452214

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).