[4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate

C14H16Br2O5 — CID 100971538

IUPAC[4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate
SMILESCOc1cc(C(Br)CC(Br)OC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C14H16Br2O5/c1-8(17)20-12-5-4-10(6-13(12)19-3)11(15)7-14(16)21-9(2)18/h4-6,11,14H,7H2,1-3H3
InChIKeyHBHUIDLUANXKON-UHFFFAOYSA-N
MW424.09 g/mol
LogP3.73
Rot. Bonds6

About [4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate

[4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate (PubChem CID 100971538) has the molecular formula C14H16Br2O5 and a molecular weight of 424.09 g/mol. Its IUPAC name is [4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate
PubChem CID100971538
Molecular FormulaC14H16Br2O5
Molecular Weight424.09 g/mol
Exact Mass421.94
IUPAC Name[4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate
SMILESCOc1cc(C(Br)CC(Br)OC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C14H16Br2O5/c1-8(17)20-12-5-4-10(6-13(12)19-3)11(15)7-14(16)21-9(2)18/h4-6,11,14H,7H2,1-3H3
InChIKeyHBHUIDLUANXKON-UHFFFAOYSA-N
XLogP3.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.09
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] 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-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
CID 100971541
[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
[4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate
CID 539820
[4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171250065
ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate
CID 171243336
[5-[(1R)-1-amino-2-hydroxyethyl]-2-methoxyphenyl] acetate
CID 66514971
[4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate
CID 98082679
N-[(1R,3S)-3-acetamido-1,3-bis(3,4-dimethoxyphenyl)propyl]acetamide
CID 14816122

Frequently Asked Questions

What is the IUPAC name of [4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate?
The IUPAC name of [4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate (CID 100971538) is [4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate?
The canonical SMILES for [4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate is COc1cc(C(Br)CC(Br)OC(C)=O)ccc1OC(C)=O.
What is the InChIKey of [4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate?
The InChIKey is HBHUIDLUANXKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2O5/c1-8(17)20-12-5-4-10(6-13(12)19-3)11(15)7-14(16)21-9(2)18/h4-6,11,14H,7H2,1-3H3.
What are the key properties of [4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate?
[4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate has a molecular weight of 424.09 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate is sourced from PubChem (CID 100971538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).