ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane

C26H33BrO4 — CID 139561372

IUPACethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane
SMILESCCCCCC.CCOC(=O)Cc1cccc(C)c1OCc1cc(Br)c2occc2c1
InChIInChI=1S/C20H19BrO4.C6H14/c1-3-23-18(22)11-15-6-4-5-13(2)19(15)25-12-14-9-16-7-8-24-20(16)17(21)10-14;1-3-5-6-4-2/h4-10H,3,11-12H2,1-2H3;3-6H2,1-2H3
InChIKeySIYDJLSZJQIMIE-UHFFFAOYSA-N
MW489.45 g/mol
LogP7.77
Rot. Bonds9

About ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane

ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane (PubChem CID 139561372) has the molecular formula C26H33BrO4 and a molecular weight of 489.45 g/mol. Its IUPAC name is ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane.

Molecular Properties

Compound Nameethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane
PubChem CID139561372
Molecular FormulaC26H33BrO4
Molecular Weight489.45 g/mol
Exact Mass488.16
IUPAC Nameethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane
SMILESCCCCCC.CCOC(=O)Cc1cccc(C)c1OCc1cc(Br)c2occc2c1
InChIInChI=1S/C20H19BrO4.C6H14/c1-3-23-18(22)11-15-6-4-5-13(2)19(15)25-12-14-9-16-7-8-24-20(16)17(21)10-14;1-3-5-6-4-2/h4-10H,3,11-12H2,1-2H3;3-6H2,1-2H3
InChIKeySIYDJLSZJQIMIE-UHFFFAOYSA-N
XLogP7.77
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 57.77
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

ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate
CID 139560173
ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate
CID 139560672
ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate
CID 139559961
ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 139561061
ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842
ethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate
CID 91324608
lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide
CID 161253092
ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560365
ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561139
ethyl 2-(7-hydroxy-1-benzofuran-5-yl)acetate
CID 58820000
ethyl 2-[2-[[7-[2-fluoro-3-(2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170039597

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane?
The IUPAC name of ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane (CID 139561372) is ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane.
What is the SMILES notation for ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane?
The canonical SMILES for ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane is CCCCCC.CCOC(=O)Cc1cccc(C)c1OCc1cc(Br)c2occc2c1.
What is the InChIKey of ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane?
The InChIKey is SIYDJLSZJQIMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO4.C6H14/c1-3-23-18(22)11-15-6-4-5-13(2)19(15)25-12-14-9-16-7-8-24-20(16)17(21)10-14;1-3-5-6-4-2/h4-10H,3,11-12H2,1-2H3;3-6H2,1-2H3.
What are the key properties of ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane?
ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane has a molecular weight of 489.45 g/mol, XLogP of 7.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane is sourced from PubChem (CID 139561372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).