methyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate

C13H17BrO3 — CID 105426774

IUPACmethyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate
SMILESCOC(=O)C(C)c1ccc(OC(C)C)c(Br)c1
InChIInChI=1S/C13H17BrO3/c1-8(2)17-12-6-5-10(7-11(12)14)9(3)13(15)16-4/h5-9H,1-4H3
InChIKeyQQSHSRRXIXTGAS-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.51
Rot. Bonds4

About methyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate

methyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate (PubChem CID 105426774) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate
PubChem CID105426774
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Namemethyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate
SMILESCOC(=O)C(C)c1ccc(OC(C)C)c(Br)c1
InChIInChI=1S/C13H17BrO3/c1-8(2)17-12-6-5-10(7-11(12)14)9(3)13(15)16-4/h5-9H,1-4H3
InChIKeyQQSHSRRXIXTGAS-UHFFFAOYSA-N
XLogP3.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-bromo-4-chlorophenyl)propanoate
CID 105426693
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
methyl 2-(3,4-diethoxyphenyl)propanoate
CID 55071930
methyl 2-(6-bromonaphthalen-2-yl)propanoate
CID 154165948
methyl 2-(2-bromo-4-chlorophenoxy)propanoate
CID 20526233
methyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate
CID 105426599
methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
(2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid
CID 42207548
methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 141081328
methyl 2-(4-aminophenyl)propanoate
CID 3016109
methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate
CID 159350911
2-(4-bromo-3-methoxyphenyl)propanoic acid
CID 83733451

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate?
The IUPAC name of methyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate (CID 105426774) is methyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate.
What is the SMILES notation for methyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate?
The canonical SMILES for methyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate is COC(=O)C(C)c1ccc(OC(C)C)c(Br)c1.
What is the InChIKey of methyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate?
The InChIKey is QQSHSRRXIXTGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-8(2)17-12-6-5-10(7-11(12)14)9(3)13(15)16-4/h5-9H,1-4H3.
What are the key properties of methyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate?
methyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate has a molecular weight of 301.18 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate is sourced from PubChem (CID 105426774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).