[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate

C12H13Br3O3 — CID 100971541

IUPAC[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
SMILESCOc1cc(C(Br)CC(Br)Br)ccc1OC(C)=O
InChIInChI=1S/C12H13Br3O3/c1-7(16)18-10-4-3-8(5-11(10)17-2)9(13)6-12(14)15/h3-5,9,12H,6H2,1-2H3
InChIKeyUPWKWKSDHNJMBY-UHFFFAOYSA-N
MW444.95 g/mol
LogP4.56
Rot. Bonds5

About [2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate

[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate (PubChem CID 100971541) has the molecular formula C12H13Br3O3 and a molecular weight of 444.95 g/mol. Its IUPAC name is [2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
PubChem CID100971541
Molecular FormulaC12H13Br3O3
Molecular Weight444.95 g/mol
Exact Mass441.84
IUPAC Name[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
SMILESCOc1cc(C(Br)CC(Br)Br)ccc1OC(C)=O
InChIInChI=1S/C12H13Br3O3/c1-7(16)18-10-4-3-8(5-11(10)17-2)9(13)6-12(14)15/h3-5,9,12H,6H2,1-2H3
InChIKeyUPWKWKSDHNJMBY-UHFFFAOYSA-N
XLogP4.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.95
LogP ≤ 54.56
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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Related Compounds

[4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate
CID 100971538
[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate
CID 171250068
[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230459
[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230487
[4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171210902
2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid
CID 14050771
ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate
CID 171243336
[4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171250065
[5-[(1R)-1-amino-2-hydroxyethyl]-2-methoxyphenyl] acetate
CID 66514971
[4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate
CID 98082679
[4-(2-acetylperoxy-1-ethoxypropyl)-2-methoxyphenyl] acetate
CID 15098588
(4-chloro-2-methoxyphenyl) acetate
CID 45073631

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate?
The IUPAC name of [2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate (CID 100971541) is [2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate?
The canonical SMILES for [2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate is COc1cc(C(Br)CC(Br)Br)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate?
The InChIKey is UPWKWKSDHNJMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br3O3/c1-7(16)18-10-4-3-8(5-11(10)17-2)9(13)6-12(14)15/h3-5,9,12H,6H2,1-2H3.
What are the key properties of [2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate?
[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate has a molecular weight of 444.95 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate is sourced from PubChem (CID 100971541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).