(2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate

C15H15BrO3 — CID 17187790

IUPAC(2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate
SMILESCCC(C)c1ccc(OC(=O)c2ccco2)c(Br)c1
InChIInChI=1S/C15H15BrO3/c1-3-10(2)11-6-7-13(12(16)9-11)19-15(17)14-5-4-8-18-14/h4-10H,3H2,1-2H3
InChIKeyKTRKAJUVVILANI-UHFFFAOYSA-N
MW323.19 g/mol
LogP4.77
Rot. Bonds4

About (2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate

(2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate (PubChem CID 17187790) has the molecular formula C15H15BrO3 and a molecular weight of 323.19 g/mol. Its IUPAC name is (2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate.

Molecular Properties

Compound Name(2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate
PubChem CID17187790
Molecular FormulaC15H15BrO3
Molecular Weight323.19 g/mol
Exact Mass322.02
IUPAC Name(2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate
SMILESCCC(C)c1ccc(OC(=O)c2ccco2)c(Br)c1
InChIInChI=1S/C15H15BrO3/c1-3-10(2)11-6-7-13(12(16)9-11)19-15(17)14-5-4-8-18-14/h4-10H,3H2,1-2H3
InChIKeyKTRKAJUVVILANI-UHFFFAOYSA-N
XLogP4.77
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 54.77
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) 4-chlorobenzoate
CID 17187784
[3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate
CID 1097530
(2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate
CID 17187856
(2-methoxy-4-propan-2-ylphenyl) furan-2-carboxylate
CID 58189999
(2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate
CID 17187782
(2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 17187830
(2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 17187839
N-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide
CID 17190037
2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl furan-2-carboxylate
CID 20721855
(4-bromo-2-methoxycarbonylphenyl) furan-2-carboxylate
CID 4289720
(4-propan-2-ylphenyl) furan-2-carboxylate
CID 723691
2-(2-bromo-4-butan-2-ylphenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 46761764

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate?
The IUPAC name of (2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate (CID 17187790) is (2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate.
What is the SMILES notation for (2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate?
The canonical SMILES for (2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate is CCC(C)c1ccc(OC(=O)c2ccco2)c(Br)c1.
What is the InChIKey of (2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate?
The InChIKey is KTRKAJUVVILANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO3/c1-3-10(2)11-6-7-13(12(16)9-11)19-15(17)14-5-4-8-18-14/h4-10H,3H2,1-2H3.
What are the key properties of (2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate?
(2-bromo-4-butan-2-ylphenyl) furan-2-carboxylate has a molecular weight of 323.19 g/mol, XLogP of 4.77, 4 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) furan-2-carboxylate is sourced from PubChem (CID 17187790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).