ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate

C19H16BrClO4 — CID 139561061

IUPACethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(Br)c2oc(Cl)cc2c1
InChIInChI=1S/C19H16BrClO4/c1-2-23-18(22)10-13-5-3-4-6-16(13)24-11-12-7-14-9-17(21)25-19(14)15(20)8-12/h3-9H,2,10-11H2,1H3
InChIKeyRTAFHLUABGWPOO-UHFFFAOYSA-N
MW423.69 g/mol
LogP5.53
Rot. Bonds6

About ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate

ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate (PubChem CID 139561061) has the molecular formula C19H16BrClO4 and a molecular weight of 423.69 g/mol. Its IUPAC name is ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate
PubChem CID139561061
Molecular FormulaC19H16BrClO4
Molecular Weight423.69 g/mol
Exact Mass421.99
IUPAC Nameethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(Br)c2oc(Cl)cc2c1
InChIInChI=1S/C19H16BrClO4/c1-2-23-18(22)10-13-5-3-4-6-16(13)24-11-12-7-14-9-17(21)25-19(14)15(20)8-12/h3-9H,2,10-11H2,1H3
InChIKeyRTAFHLUABGWPOO-UHFFFAOYSA-N
XLogP5.53
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.69
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methylamino]phenyl]acetate
CID 153279653
ethyl 2-[2-[(8-bromoquinolin-6-yl)methoxy]phenyl]acetate
CID 139561384
ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561139
ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560775
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 139560405
ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
ethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157188122
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560148
ethyl 2-[2-[[2-[cyclopropyl(hydroxy)methyl]-7-iodo-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560150
ethyl 2-[2-[(4-methoxyphenyl)methoxy]phenyl]acetate
CID 11974612
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561247
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560157

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate (CID 139561061) is ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(Br)c2oc(Cl)cc2c1.
What is the InChIKey of ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate?
The InChIKey is RTAFHLUABGWPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClO4/c1-2-23-18(22)10-13-5-3-4-6-16(13)24-11-12-7-14-9-17(21)25-19(14)15(20)8-12/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate?
ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate has a molecular weight of 423.69 g/mol, XLogP of 5.53, 6 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-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate is sourced from PubChem (CID 139561061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).