2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate

C12H14BrO4- — CID 7139453

IUPAC2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate
SMILESCOc1cc(CC(=O)[O-])cc(Br)c1OC(C)C
InChIInChI=1S/C12H15BrO4/c1-7(2)17-12-9(13)4-8(6-11(14)15)5-10(12)16-3/h4-5,7H,6H2,1-3H3,(H,14,15)/p-1
InChIKeyGDTZUYQGQGQECT-UHFFFAOYSA-M
MW302.14 g/mol
LogP1.54
Rot. Bonds5

About 2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate

2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate (PubChem CID 7139453) has the molecular formula C12H14BrO4- and a molecular weight of 302.14 g/mol. Its IUPAC name is 2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate.

Molecular Properties

Compound Name2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate
PubChem CID7139453
Molecular FormulaC12H14BrO4-
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate
SMILESCOc1cc(CC(=O)[O-])cc(Br)c1OC(C)C
InChIInChI=1S/C12H15BrO4/c1-7(2)17-12-9(13)4-8(6-11(14)15)5-10(12)16-3/h4-5,7H,6H2,1-3H3,(H,14,15)/p-1
InChIKeyGDTZUYQGQGQECT-UHFFFAOYSA-M
XLogP1.54
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate 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

2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate
CID 7016572
(2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51996876
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]propanamide
CID 43622339
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
CID 519805
2-[2-bromo-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63057169
2,3-dibromo-1,5-dimethoxy-4-propan-2-yloxybenzene
CID 11681892
1-bromo-2,3-dimethoxy-5-(2-methylpropyl)benzene
CID 20811639
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]-N,N-dimethylpropanamide
CID 43622338
1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one
CID 117484933
(NZ)-N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydroxylamine
CID 5398997
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide
CID 43622626

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate?
The IUPAC name of 2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate (CID 7139453) is 2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate.
What is the SMILES notation for 2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate?
The canonical SMILES for 2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate is COc1cc(CC(=O)[O-])cc(Br)c1OC(C)C.
What is the InChIKey of 2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate?
The InChIKey is GDTZUYQGQGQECT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15BrO4/c1-7(2)17-12-9(13)4-8(6-11(14)15)5-10(12)16-3/h4-5,7H,6H2,1-3H3,(H,14,15)/p-1.
What are the key properties of 2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate?
2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate has a molecular weight of 302.14 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate is sourced from PubChem (CID 7139453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).