[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate

C19H19Br2FO4 — CID 87804956

IUPAC[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate
SMILESCOc1c(F)cc(Oc2c(Br)cc(OC(C)=O)c(C)c2Br)cc1C(C)C
InChIInChI=1S/C19H19Br2FO4/c1-9(2)13-6-12(7-15(22)18(13)24-5)26-19-14(20)8-16(25-11(4)23)10(3)17(19)21/h6-9H,1-5H3
InChIKeyFGSZBOKUZYPPOH-UHFFFAOYSA-N
MW490.16 g/mol
LogP6.51
Rot. Bonds5

About [3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate

[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate (PubChem CID 87804956) has the molecular formula C19H19Br2FO4 and a molecular weight of 490.16 g/mol. Its IUPAC name is [3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate.

Molecular Properties

Compound Name[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate
PubChem CID87804956
Molecular FormulaC19H19Br2FO4
Molecular Weight490.16 g/mol
Exact Mass487.96
IUPAC Name[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate
SMILESCOc1c(F)cc(Oc2c(Br)cc(OC(C)=O)c(C)c2Br)cc1C(C)C
InChIInChI=1S/C19H19Br2FO4/c1-9(2)13-6-12(7-15(22)18(13)24-5)26-19-14(20)8-16(25-11(4)23)10(3)17(19)21/h6-9H,1-5H3
InChIKeyFGSZBOKUZYPPOH-UHFFFAOYSA-N
XLogP6.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.16
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate
CID 69385200
4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol
CID 123743780
1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanone
CID 117459118
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117490391
3-acetyloxy-5-fluoro-4-methoxybenzoic acid
CID 67076728
2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 117353320
4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid
CID 107722947
[2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone
CID 141017959
[2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate
CID 59745424
2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid
CID 154304830
1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene
CID 174428165
4-methoxy-3,5-di(propan-2-yl)benzoic acid
CID 15895030

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate?
The IUPAC name of [3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate (CID 87804956) is [3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate.
What is the SMILES notation for [3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate?
The canonical SMILES for [3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate is COc1c(F)cc(Oc2c(Br)cc(OC(C)=O)c(C)c2Br)cc1C(C)C.
What is the InChIKey of [3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate?
The InChIKey is FGSZBOKUZYPPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2FO4/c1-9(2)13-6-12(7-15(22)18(13)24-5)26-19-14(20)8-16(25-11(4)23)10(3)17(19)21/h6-9H,1-5H3.
What are the key properties of [3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate?
[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate has a molecular weight of 490.16 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate is sourced from PubChem (CID 87804956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).