(2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate

C18H18Br2O3 — CID 17187856

IUPAC(2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate
SMILESCCC(C)c1ccc(OC(=O)c2cc(Br)ccc2OC)c(Br)c1
InChIInChI=1S/C18H18Br2O3/c1-4-11(2)12-5-7-17(15(20)9-12)23-18(21)14-10-13(19)6-8-16(14)22-3/h5-11H,4H2,1-3H3
InChIKeyUSYXFMNHWPBRHJ-UHFFFAOYSA-N
MW442.15 g/mol
LogP5.95
Rot. Bonds5

About (2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate

(2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate (PubChem CID 17187856) has the molecular formula C18H18Br2O3 and a molecular weight of 442.15 g/mol. Its IUPAC name is (2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate.

Molecular Properties

Compound Name(2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate
PubChem CID17187856
Molecular FormulaC18H18Br2O3
Molecular Weight442.15 g/mol
Exact Mass439.96
IUPAC Name(2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate
SMILESCCC(C)c1ccc(OC(=O)c2cc(Br)ccc2OC)c(Br)c1
InChIInChI=1S/C18H18Br2O3/c1-4-11(2)12-5-7-17(15(20)9-12)23-18(21)14-10-13(19)6-8-16(14)22-3/h5-11H,4H2,1-3H3
InChIKeyUSYXFMNHWPBRHJ-UHFFFAOYSA-N
XLogP5.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.15
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate
CID 17187782
(2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate
CID 17187784
(2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate
CID 17187790
(2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate
CID 23013240
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176
1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one
CID 43161797
(2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 17187830
1-bromo-4-butan-2-yl-2-methoxybenzene;ethane
CID 166461083
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
(4-butan-2-ylphenyl) 2-methoxybenzoate
CID 23011207
(4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol
CID 115369721

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate?
The IUPAC name of (2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate (CID 17187856) is (2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate.
What is the SMILES notation for (2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate?
The canonical SMILES for (2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate is CCC(C)c1ccc(OC(=O)c2cc(Br)ccc2OC)c(Br)c1.
What is the InChIKey of (2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate?
The InChIKey is USYXFMNHWPBRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2O3/c1-4-11(2)12-5-7-17(15(20)9-12)23-18(21)14-10-13(19)6-8-16(14)22-3/h5-11H,4H2,1-3H3.
What are the key properties of (2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate?
(2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate has a molecular weight of 442.15 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate is sourced from PubChem (CID 17187856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).