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

C36H36O3 — CID 10506037

IUPAC(2,6-ditert-butyl-4-methoxyphenyl) 1-naphthalen-1-ylnaphthalene-2-carboxylate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)c2ccc3ccccc3c2-c2cccc3ccccc23)c(C(C)(C)C)c1
InChIInChI=1S/C36H36O3/c1-35(2,3)30-21-25(38-7)22-31(36(4,5)6)33(30)39-34(37)29-20-19-24-14-9-11-17-27(24)32(29)28-18-12-15-23-13-8-10-16-26(23)28/h8-22H,1-7H3
InChIKeyMBMSBWCAYSFDIF-UHFFFAOYSA-N
MW516.68 g/mol
LogP9.48
Rot. Bonds4

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

(2,6-ditert-butyl-4-methoxyphenyl) 1-naphthalen-1-ylnaphthalene-2-carboxylate (PubChem CID 10506037) has the molecular formula C36H36O3 and a molecular weight of 516.68 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methoxyphenyl) 1-naphthalen-1-ylnaphthalene-2-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methoxyphenyl) 1-naphthalen-1-ylnaphthalene-2-carboxylate
PubChem CID10506037
Molecular FormulaC36H36O3
Molecular Weight516.68 g/mol
Exact Mass516.27
IUPAC Name(2,6-ditert-butyl-4-methoxyphenyl) 1-naphthalen-1-ylnaphthalene-2-carboxylate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)c2ccc3ccccc3c2-c2cccc3ccccc23)c(C(C)(C)C)c1
InChIInChI=1S/C36H36O3/c1-35(2,3)30-21-25(38-7)22-31(36(4,5)6)33(30)39-34(37)29-20-19-24-14-9-11-17-27(24)32(29)28-18-12-15-23-13-8-10-16-26(23)28/h8-22H,1-7H3
InChIKeyMBMSBWCAYSFDIF-UHFFFAOYSA-N
XLogP9.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 59.48
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) 1-naphthalen-1-ylnaphthalene-2-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) 1-naphthalen-1-ylnaphthalene-2-carboxylate (CID 10506037) is (2,6-ditert-butyl-4-methoxyphenyl) 1-naphthalen-1-ylnaphthalene-2-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methoxyphenyl) 1-naphthalen-1-ylnaphthalene-2-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methoxyphenyl) 1-naphthalen-1-ylnaphthalene-2-carboxylate is COc1cc(C(C)(C)C)c(OC(=O)c2ccc3ccccc3c2-c2cccc3ccccc23)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methoxyphenyl) 1-naphthalen-1-ylnaphthalene-2-carboxylate?
The InChIKey is MBMSBWCAYSFDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O3/c1-35(2,3)30-21-25(38-7)22-31(36(4,5)6)33(30)39-34(37)29-20-19-24-14-9-11-17-27(24)32(29)28-18-12-15-23-13-8-10-16-26(23)28/h8-22H,1-7H3.
What are the key properties of (2,6-ditert-butyl-4-methoxyphenyl) 1-naphthalen-1-ylnaphthalene-2-carboxylate?
(2,6-ditert-butyl-4-methoxyphenyl) 1-naphthalen-1-ylnaphthalene-2-carboxylate has a molecular weight of 516.68 g/mol, XLogP of 9.48, 4 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) 1-naphthalen-1-ylnaphthalene-2-carboxylate is sourced from PubChem (CID 10506037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).