[4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate

C16H15BrO5 — CID 17149583

IUPAC[4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate
SMILESCC(C)COC(=O)c1ccc(OC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C16H15BrO5/c1-10(2)9-20-15(18)11-3-5-12(6-4-11)21-16(19)13-7-8-14(17)22-13/h3-8,10H,9H2,1-2H3
InChIKeyGVARWIUIOJPYFZ-UHFFFAOYSA-N
MW367.20 g/mol
LogP4.07
Rot. Bonds5

About [4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate

[4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate (PubChem CID 17149583) has the molecular formula C16H15BrO5 and a molecular weight of 367.20 g/mol. Its IUPAC name is [4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate
PubChem CID17149583
Molecular FormulaC16H15BrO5
Molecular Weight367.20 g/mol
Exact Mass366.01
IUPAC Name[4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate
SMILESCC(C)COC(=O)c1ccc(OC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C16H15BrO5/c1-10(2)9-20-15(18)11-3-5-12(6-4-11)21-16(19)13-7-8-14(17)22-13/h3-8,10H,9H2,1-2H3
InChIKeyGVARWIUIOJPYFZ-UHFFFAOYSA-N
XLogP4.07
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 54.07
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

[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
(4-methylphenyl) 5-bromofuran-2-carboxylate
CID 878839
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17149644
2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423523
[4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate
CID 6531291
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
(3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate
CID 17162377
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
2-methylpropyl 4-aminobenzoate
CID 23616374
2-methylpropyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 82186361
bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate
CID 175519259

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate (CID 17149583) is [4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate is CC(C)COC(=O)c1ccc(OC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of [4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate?
The InChIKey is GVARWIUIOJPYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO5/c1-10(2)9-20-15(18)11-3-5-12(6-4-11)21-16(19)13-7-8-14(17)22-13/h3-8,10H,9H2,1-2H3.
What are the key properties of [4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate?
[4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate has a molecular weight of 367.20 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 17149583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).