(5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

C21H27BrO3 — CID 4861744

IUPAC(5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1ccc(C(C)C)c(OC(=O)C23CCC(C)(C(=O)C2Br)C3(C)C)c1
InChIInChI=1S/C21H27BrO3/c1-12(2)14-8-7-13(3)11-15(14)25-18(24)21-10-9-20(6,19(21,4)5)17(23)16(21)22/h7-8,11-12,16H,9-10H2,1-6H3
InChIKeyNAMGOOGKOHKHLO-UHFFFAOYSA-N
MW407.35 g/mol
LogP5.18
Rot. Bonds3

About (5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

(5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 4861744) has the molecular formula C21H27BrO3 and a molecular weight of 407.35 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID4861744
Molecular FormulaC21H27BrO3
Molecular Weight407.35 g/mol
Exact Mass406.11
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1ccc(C(C)C)c(OC(=O)C23CCC(C)(C(=O)C2Br)C3(C)C)c1
InChIInChI=1S/C21H27BrO3/c1-12(2)14-8-7-13(3)11-15(14)25-18(24)21-10-9-20(6,19(21,4)5)17(23)16(21)22/h7-8,11-12,16H,9-10H2,1-6H3
InChIKeyNAMGOOGKOHKHLO-UHFFFAOYSA-N
XLogP5.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.35
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (CID 4861744) is (5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is Cc1ccc(C(C)C)c(OC(=O)C23CCC(C)(C(=O)C2Br)C3(C)C)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is NAMGOOGKOHKHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrO3/c1-12(2)14-8-7-13(3)11-15(14)25-18(24)21-10-9-20(6,19(21,4)5)17(23)16(21)22/h7-8,11-12,16H,9-10H2,1-6H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
(5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 407.35 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 4861744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).