[3-bromo-4-(2-methoxyethoxy)phenyl]-(5-ethylfuran-2-yl)methanone

C16H17BrO4 — CID 104657127

IUPAC[3-bromo-4-(2-methoxyethoxy)phenyl]-(5-ethylfuran-2-yl)methanone
SMILESCCc1ccc(C(=O)c2ccc(OCCOC)c(Br)c2)o1
InChIInChI=1S/C16H17BrO4/c1-3-12-5-7-15(21-12)16(18)11-4-6-14(13(17)10-11)20-9-8-19-2/h4-7,10H,3,8-9H2,1-2H3
InChIKeyBVCXPOIDRJGVKB-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.86
Rot. Bonds7

About [3-bromo-4-(2-methoxyethoxy)phenyl]-(5-ethylfuran-2-yl)methanone

[3-bromo-4-(2-methoxyethoxy)phenyl]-(5-ethylfuran-2-yl)methanone (PubChem CID 104657127) has the molecular formula C16H17BrO4 and a molecular weight of 353.21 g/mol. Its IUPAC name is [3-bromo-4-(2-methoxyethoxy)phenyl]-(5-ethylfuran-2-yl)methanone.

Molecular Properties

Compound Name[3-bromo-4-(2-methoxyethoxy)phenyl]-(5-ethylfuran-2-yl)methanone
PubChem CID104657127
Molecular FormulaC16H17BrO4
Molecular Weight353.21 g/mol
Exact Mass352.03
IUPAC Name[3-bromo-4-(2-methoxyethoxy)phenyl]-(5-ethylfuran-2-yl)methanone
SMILESCCc1ccc(C(=O)c2ccc(OCCOC)c(Br)c2)o1
InChIInChI=1S/C16H17BrO4/c1-3-12-5-7-15(21-12)16(18)11-4-6-14(13(17)10-11)20-9-8-19-2/h4-7,10H,3,8-9H2,1-2H3
InChIKeyBVCXPOIDRJGVKB-UHFFFAOYSA-N
XLogP3.86
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-propoxyphenyl)-(5-ethylfuran-2-yl)methanone
CID 104656982
(5-bromofuran-2-yl)-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 104657187
(5-ethylfuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 81283012
[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone
CID 104657186
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
3-bromo-4-(2-methoxyethoxy)-N-methylbenzamide
CID 15943150
3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide
CID 17357137
(3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone
CID 104656903
(3-bromo-4-methoxyphenyl)-(5-chlorofuran-2-yl)methanone
CID 106683749
(3-chloro-4-methylphenyl)-(5-ethylfuran-2-yl)methanone
CID 63194528
[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone
CID 104657138
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(2-methoxyethoxy)phenyl]-(5-ethylfuran-2-yl)methanone?
The IUPAC name of [3-bromo-4-(2-methoxyethoxy)phenyl]-(5-ethylfuran-2-yl)methanone (CID 104657127) is [3-bromo-4-(2-methoxyethoxy)phenyl]-(5-ethylfuran-2-yl)methanone.
What is the SMILES notation for [3-bromo-4-(2-methoxyethoxy)phenyl]-(5-ethylfuran-2-yl)methanone?
The canonical SMILES for [3-bromo-4-(2-methoxyethoxy)phenyl]-(5-ethylfuran-2-yl)methanone is CCc1ccc(C(=O)c2ccc(OCCOC)c(Br)c2)o1.
What is the InChIKey of [3-bromo-4-(2-methoxyethoxy)phenyl]-(5-ethylfuran-2-yl)methanone?
The InChIKey is BVCXPOIDRJGVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO4/c1-3-12-5-7-15(21-12)16(18)11-4-6-14(13(17)10-11)20-9-8-19-2/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of [3-bromo-4-(2-methoxyethoxy)phenyl]-(5-ethylfuran-2-yl)methanone?
[3-bromo-4-(2-methoxyethoxy)phenyl]-(5-ethylfuran-2-yl)methanone has a molecular weight of 353.21 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(2-methoxyethoxy)phenyl]-(5-ethylfuran-2-yl)methanone is sourced from PubChem (CID 104657127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).