[3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone

C31H33BrO5 — CID 21488003

IUPAC[3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone
SMILESCC(C)(C)Oc1cc(OC(C)(C)C)cc(C(=O)c2c(-c3ccc(OCCBr)cc3)oc3ccccc23)c1
InChIInChI=1S/C31H33BrO5/c1-30(2,3)36-23-17-21(18-24(19-23)37-31(4,5)6)28(33)27-25-9-7-8-10-26(25)35-29(27)20-11-13-22(14-12-20)34-16-15-32/h7-14,17-19H,15-16H2,1-6H3
InChIKeyJEPPUXMOYRCXBB-UHFFFAOYSA-N
MW565.50 g/mol
LogP8.46
Rot. Bonds8

About [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone

[3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone (PubChem CID 21488003) has the molecular formula C31H33BrO5 and a molecular weight of 565.50 g/mol. Its IUPAC name is [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name[3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone
PubChem CID21488003
Molecular FormulaC31H33BrO5
Molecular Weight565.50 g/mol
Exact Mass564.15
IUPAC Name[3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone
SMILESCC(C)(C)Oc1cc(OC(C)(C)C)cc(C(=O)c2c(-c3ccc(OCCBr)cc3)oc3ccccc23)c1
InChIInChI=1S/C31H33BrO5/c1-30(2,3)36-23-17-21(18-24(19-23)37-31(4,5)6)28(33)27-25-9-7-8-10-26(25)35-29(27)20-11-13-22(14-12-20)34-16-15-32/h7-14,17-19H,15-16H2,1-6H3
InChIKeyJEPPUXMOYRCXBB-UHFFFAOYSA-N
XLogP8.46
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.50
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone?
The IUPAC name of [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone (CID 21488003) is [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone.
What is the SMILES notation for [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone?
The canonical SMILES for [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone is CC(C)(C)Oc1cc(OC(C)(C)C)cc(C(=O)c2c(-c3ccc(OCCBr)cc3)oc3ccccc23)c1.
What is the InChIKey of [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone?
The InChIKey is JEPPUXMOYRCXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrO5/c1-30(2,3)36-23-17-21(18-24(19-23)37-31(4,5)6)28(33)27-25-9-7-8-10-26(25)35-29(27)20-11-13-22(14-12-20)34-16-15-32/h7-14,17-19H,15-16H2,1-6H3.
What are the key properties of [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone?
[3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone has a molecular weight of 565.50 g/mol, XLogP of 8.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 21488003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).