propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate

C20H23BrO3 — CID 121367597

IUPACpropan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
SMILESCc1cc(C)c(OCc2c(Br)cccc2C(=O)OC(C)C)cc1C
InChIInChI=1S/C20H23BrO3/c1-12(2)24-20(22)16-7-6-8-18(21)17(16)11-23-19-10-14(4)13(3)9-15(19)5/h6-10,12H,11H2,1-5H3
InChIKeyMESDVANCWNZPQT-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.52
Rot. Bonds5

About propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate

propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate (PubChem CID 121367597) has the molecular formula C20H23BrO3 and a molecular weight of 391.31 g/mol. Its IUPAC name is propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
PubChem CID121367597
Molecular FormulaC20H23BrO3
Molecular Weight391.31 g/mol
Exact Mass390.08
IUPAC Namepropan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
SMILESCc1cc(C)c(OCc2c(Br)cccc2C(=O)OC(C)C)cc1C
InChIInChI=1S/C20H23BrO3/c1-12(2)24-20(22)16-7-6-8-18(21)17(16)11-23-19-10-14(4)13(3)9-15(19)5/h6-10,12H,11H2,1-5H3
InChIKeyMESDVANCWNZPQT-UHFFFAOYSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367605
3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid
CID 121367474
N-hydroxy-3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]benzamide
CID 118244206
propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
CID 121367617
3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride
CID 121367485
1-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]ethanone
CID 118967399
propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367607
O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646306
methyl 2-[(5-fluoro-2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367543
3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline
CID 121367437
3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;bis(3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride)
CID 159284402
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367532

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate?
The IUPAC name of propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate (CID 121367597) is propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate.
What is the SMILES notation for propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate?
The canonical SMILES for propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate is Cc1cc(C)c(OCc2c(Br)cccc2C(=O)OC(C)C)cc1C.
What is the InChIKey of propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate?
The InChIKey is MESDVANCWNZPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO3/c1-12(2)24-20(22)16-7-6-8-18(21)17(16)11-23-19-10-14(4)13(3)9-15(19)5/h6-10,12H,11H2,1-5H3.
What are the key properties of propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate?
propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate has a molecular weight of 391.31 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate is sourced from PubChem (CID 121367597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).