(3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate

C25H27BrO2 — CID 11328103

IUPAC(3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate
SMILESCC(C)(C)c1cc(OC(=O)c2ccc3ccccc3c2Br)cc(C(C)(C)C)c1
InChIInChI=1S/C25H27BrO2/c1-24(2,3)17-13-18(25(4,5)6)15-19(14-17)28-23(27)21-12-11-16-9-7-8-10-20(16)22(21)26/h7-15H,1-6H3
InChIKeyKGDARMLMSYHWJT-UHFFFAOYSA-N
MW439.39 g/mol
LogP7.42
Rot. Bonds2

About (3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate

(3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate (PubChem CID 11328103) has the molecular formula C25H27BrO2 and a molecular weight of 439.39 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate
PubChem CID11328103
Molecular FormulaC25H27BrO2
Molecular Weight439.39 g/mol
Exact Mass438.12
IUPAC Name(3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate
SMILESCC(C)(C)c1cc(OC(=O)c2ccc3ccccc3c2Br)cc(C(C)(C)C)c1
InChIInChI=1S/C25H27BrO2/c1-24(2,3)17-13-18(25(4,5)6)15-19(14-17)28-23(27)21-12-11-16-9-7-8-10-20(16)22(21)26/h7-15H,1-6H3
InChIKeyKGDARMLMSYHWJT-UHFFFAOYSA-N
XLogP7.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-2-(1-bromonaphthalene-2-carbonyl)oxy-1,2-diphenylethyl] 1-bromonaphthalene-2-carboxylate
CID 13312305
diphenyl naphthalene-1,2-dicarboxylate
CID 22408719
[(4S,5S)-5-[(1-bromonaphthalene-2-carbonyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-bromonaphthalene-2-carboxylate
CID 13312309
(2,6-ditert-butyl-4-methoxyphenyl) 1-naphthalen-1-ylnaphthalene-2-carboxylate
CID 10506037
(2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate
CID 11014638
2-[(1-bromonaphthalene-2-carbonyl)amino]-2-methylbutanoic acid
CID 174546235
9-bromo-2-tert-butylanthracene
CID 23148611
3-(1-hydroxynaphthalene-2-carbonyl)oxynaphthalene-2-carboxylic acid
CID 57144656
(3,5-ditert-butylphenyl) prop-2-enoate
CID 46835728
(2,6-ditert-butyl-4-methoxyphenyl) 1-[di(propan-2-yl)amino]naphthalene-2-carboxylate
CID 15268806
methyl 2-[(1-bromonaphthalene-2-carbonyl)amino]propanoate
CID 66701306
2-phenoxyethoxybenzene;phenyl 1-hydroxynaphthalene-2-carboxylate
CID 66847564

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate?
The IUPAC name of (3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate (CID 11328103) is (3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate.
What is the SMILES notation for (3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate?
The canonical SMILES for (3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate is CC(C)(C)c1cc(OC(=O)c2ccc3ccccc3c2Br)cc(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate?
The InChIKey is KGDARMLMSYHWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrO2/c1-24(2,3)17-13-18(25(4,5)6)15-19(14-17)28-23(27)21-12-11-16-9-7-8-10-20(16)22(21)26/h7-15H,1-6H3.
What are the key properties of (3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate?
(3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate has a molecular weight of 439.39 g/mol, XLogP of 7.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl) 1-bromonaphthalene-2-carboxylate is sourced from PubChem (CID 11328103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).