tert-butyl 2-(4-bromo-2-methylphenyl)benzoate

C18H19BrO2 — CID 67943866

IUPACtert-butyl 2-(4-bromo-2-methylphenyl)benzoate
SMILESCc1cc(Br)ccc1-c1ccccc1C(=O)OC(C)(C)C
InChIInChI=1S/C18H19BrO2/c1-12-11-13(19)9-10-14(12)15-7-5-6-8-16(15)17(20)21-18(2,3)4/h5-11H,1-4H3
InChIKeySLUKMUVOUPIVAW-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.38
Rot. Bonds2

About tert-butyl 2-(4-bromo-2-methylphenyl)benzoate

tert-butyl 2-(4-bromo-2-methylphenyl)benzoate (PubChem CID 67943866) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-2-methylphenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-2-methylphenyl)benzoate
PubChem CID67943866
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Nametert-butyl 2-(4-bromo-2-methylphenyl)benzoate
SMILESCc1cc(Br)ccc1-c1ccccc1C(=O)OC(C)(C)C
InChIInChI=1S/C18H19BrO2/c1-12-11-13(19)9-10-14(12)15-7-5-6-8-16(15)17(20)21-18(2,3)4/h5-11H,1-4H3
InChIKeySLUKMUVOUPIVAW-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 2-(4-bromo-2-methylphenyl)benzoate 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

tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
tert-butyl 5-bromo-2-sulfanylbenzoate
CID 174419688
methyl N-[2-(4-bromo-2-methylphenyl)phenyl]carbamate
CID 67752029
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
CID 71111006
CID 71111006
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
2-(2,4-dibromophenyl)benzoic acid
CID 175057498
tert-butyl 2-(3-nitrosophenyl)benzoate
CID 11975217
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
(4-bromo-2-methylphenyl)-(2-methylphenyl)methanone
CID 11150419
tert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate
CID 69013932
5-bromo-2-(2,4-dimethylphenyl)benzoic acid
CID 114032341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-2-methylphenyl)benzoate?
The IUPAC name of tert-butyl 2-(4-bromo-2-methylphenyl)benzoate (CID 67943866) is tert-butyl 2-(4-bromo-2-methylphenyl)benzoate.
What is the SMILES notation for tert-butyl 2-(4-bromo-2-methylphenyl)benzoate?
The canonical SMILES for tert-butyl 2-(4-bromo-2-methylphenyl)benzoate is Cc1cc(Br)ccc1-c1ccccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-bromo-2-methylphenyl)benzoate?
The InChIKey is SLUKMUVOUPIVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-12-11-13(19)9-10-14(12)15-7-5-6-8-16(15)17(20)21-18(2,3)4/h5-11H,1-4H3.
What are the key properties of tert-butyl 2-(4-bromo-2-methylphenyl)benzoate?
tert-butyl 2-(4-bromo-2-methylphenyl)benzoate has a molecular weight of 347.25 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-2-methylphenyl)benzoate is sourced from PubChem (CID 67943866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).