(5-bromonaphthalen-2-yl) 4-tert-butylbenzoate

C21H19BrO2 — CID 7314109

IUPAC(5-bromonaphthalen-2-yl) 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc3c(Br)cccc3c2)cc1
InChIInChI=1S/C21H19BrO2/c1-21(2,3)16-9-7-14(8-10-16)20(23)24-17-11-12-18-15(13-17)5-4-6-19(18)22/h4-13H,1-3H3
InChIKeyHKDKPAFCNZKOED-UHFFFAOYSA-N
MW383.29 g/mol
LogP6.12
Rot. Bonds2

About (5-bromonaphthalen-2-yl) 4-tert-butylbenzoate

(5-bromonaphthalen-2-yl) 4-tert-butylbenzoate (PubChem CID 7314109) has the molecular formula C21H19BrO2 and a molecular weight of 383.29 g/mol. Its IUPAC name is (5-bromonaphthalen-2-yl) 4-tert-butylbenzoate.

Molecular Properties

Compound Name(5-bromonaphthalen-2-yl) 4-tert-butylbenzoate
PubChem CID7314109
Molecular FormulaC21H19BrO2
Molecular Weight383.29 g/mol
Exact Mass382.06
IUPAC Name(5-bromonaphthalen-2-yl) 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc3c(Br)cccc3c2)cc1
InChIInChI=1S/C21H19BrO2/c1-21(2,3)16-9-7-14(8-10-16)20(23)24-17-11-12-18-15(13-17)5-4-6-19(18)22/h4-13H,1-3H3
InChIKeyHKDKPAFCNZKOED-UHFFFAOYSA-N
XLogP6.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.29
LogP ≤ 56.12
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

(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
phenyl 4-tert-butylbenzoate
CID 733785
(3-cyanophenyl) 4-tert-butylbenzoate
CID 18290142
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
naphthalen-2-yl 4-methoxybenzoate
CID 532400
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
(5-fluoronaphthalen-2-yl) 4-propylbenzoate
CID 139854658
(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate
CID 4860782
[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 3632805
(5-bromonaphthalen-2-yl) (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 97104193
(6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate
CID 3327214

Frequently Asked Questions

What is the IUPAC name of (5-bromonaphthalen-2-yl) 4-tert-butylbenzoate?
The IUPAC name of (5-bromonaphthalen-2-yl) 4-tert-butylbenzoate (CID 7314109) is (5-bromonaphthalen-2-yl) 4-tert-butylbenzoate.
What is the SMILES notation for (5-bromonaphthalen-2-yl) 4-tert-butylbenzoate?
The canonical SMILES for (5-bromonaphthalen-2-yl) 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2ccc3c(Br)cccc3c2)cc1.
What is the InChIKey of (5-bromonaphthalen-2-yl) 4-tert-butylbenzoate?
The InChIKey is HKDKPAFCNZKOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO2/c1-21(2,3)16-9-7-14(8-10-16)20(23)24-17-11-12-18-15(13-17)5-4-6-19(18)22/h4-13H,1-3H3.
What are the key properties of (5-bromonaphthalen-2-yl) 4-tert-butylbenzoate?
(5-bromonaphthalen-2-yl) 4-tert-butylbenzoate has a molecular weight of 383.29 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromonaphthalen-2-yl) 4-tert-butylbenzoate is sourced from PubChem (CID 7314109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).