methyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate

C21H17BrO4 — CID 102495238

IUPACmethyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate
SMILESCOC(=O)C1Oc2ccc3cc(Br)ccc3c2C1c1ccc(OC)cc1
InChIInChI=1S/C21H17BrO4/c1-24-15-7-3-12(4-8-15)18-19-16-9-6-14(22)11-13(16)5-10-17(19)26-20(18)21(23)25-2/h3-11,18,20H,1-2H3
InChIKeyJPMNYDUIBQHAQW-UHFFFAOYSA-N
MW413.27 g/mol
LogP4.68
Rot. Bonds3

About methyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate

methyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate (PubChem CID 102495238) has the molecular formula C21H17BrO4 and a molecular weight of 413.27 g/mol. Its IUPAC name is methyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate
PubChem CID102495238
Molecular FormulaC21H17BrO4
Molecular Weight413.27 g/mol
Exact Mass412.03
IUPAC Namemethyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate
SMILESCOC(=O)C1Oc2ccc3cc(Br)ccc3c2C1c1ccc(OC)cc1
InChIInChI=1S/C21H17BrO4/c1-24-15-7-3-12(4-8-15)18-19-16-9-6-14(22)11-13(16)5-10-17(19)26-20(18)21(23)25-2/h3-11,18,20H,1-2H3
InChIKeyJPMNYDUIBQHAQW-UHFFFAOYSA-N
XLogP4.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone
CID 71484960
methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate
CID 102495240
(4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone
CID 71485264
[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone
CID 71485267
methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate
CID 92981046
methyl (2S,3R)-6-methyl-4-oxo-3-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate
CID 97037909
methyl 3,4-bis(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 16640411
methyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate
CID 91973030
methyl (4R,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10635449
ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate
CID 10928686
methyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate
CID 102034723
methyl (2R,3R,4Z)-3-(4-bromo-2-chlorophenyl)-4-hydroxyimino-5-oxooxolane-2-carboxylate
CID 15468384

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate?
The IUPAC name of methyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate (CID 102495238) is methyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate.
What is the SMILES notation for methyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate?
The canonical SMILES for methyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate is COC(=O)C1Oc2ccc3cc(Br)ccc3c2C1c1ccc(OC)cc1.
What is the InChIKey of methyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate?
The InChIKey is JPMNYDUIBQHAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO4/c1-24-15-7-3-12(4-8-15)18-19-16-9-6-14(22)11-13(16)5-10-17(19)26-20(18)21(23)25-2/h3-11,18,20H,1-2H3.
What are the key properties of methyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate?
methyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate has a molecular weight of 413.27 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate is sourced from PubChem (CID 102495238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).