(3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate

C15H13BrO5 — CID 17162377

IUPAC(3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(OC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C15H13BrO5/c1-9(2)19-14(17)10-4-3-5-11(8-10)20-15(18)12-6-7-13(16)21-12/h3-9H,1-2H3
InChIKeyMCPNBJJPANCYSE-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.83
Rot. Bonds4

About (3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate

(3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate (PubChem CID 17162377) has the molecular formula C15H13BrO5 and a molecular weight of 353.17 g/mol. Its IUPAC name is (3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name(3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate
PubChem CID17162377
Molecular FormulaC15H13BrO5
Molecular Weight353.17 g/mol
Exact Mass351.99
IUPAC Name(3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(OC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C15H13BrO5/c1-9(2)19-14(17)10-4-3-5-11(8-10)20-15(18)12-6-7-13(16)21-12/h3-9H,1-2H3
InChIKeyMCPNBJJPANCYSE-UHFFFAOYSA-N
XLogP3.83
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
CID 17162400
propan-2-yl 3-(4-propan-2-yloxybenzoyl)oxybenzoate
CID 17162418
propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 17162390
[3-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927816
CID 88897133
CID 88897133
(4-methylphenyl) 5-bromofuran-2-carboxylate
CID 878839
(3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 17162364
[4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate
CID 17149583
propan-2-yl 3-propoxybenzoate
CID 60979538
pyridin-3-yl 5-bromofuran-2-carboxylate
CID 5244119
butan-2-yl 3-propan-2-yloxybenzoate
CID 82186277
propan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate
CID 17162417

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate?
The IUPAC name of (3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate (CID 17162377) is (3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate.
What is the SMILES notation for (3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate?
The canonical SMILES for (3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate is CC(C)OC(=O)c1cccc(OC(=O)c2ccc(Br)o2)c1.
What is the InChIKey of (3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate?
The InChIKey is MCPNBJJPANCYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO5/c1-9(2)19-14(17)10-4-3-5-11(8-10)20-15(18)12-6-7-13(16)21-12/h3-9H,1-2H3.
What are the key properties of (3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate?
(3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate has a molecular weight of 353.17 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate is sourced from PubChem (CID 17162377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).