5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one

C24H20BrF2NO4 — CID 156820757

IUPAC5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one
SMILESCOc1ccc(OCC(c2c(F)cc(OC)cc2F)N2Cc3cc(Br)ccc3C2=O)cc1
InChIInChI=1S/C24H20BrF2NO4/c1-30-16-4-6-17(7-5-16)32-13-22(23-20(26)10-18(31-2)11-21(23)27)28-12-14-9-15(25)3-8-19(14)24(28)29/h3-11,22H,12-13H2,1-2H3
InChIKeyAQGWHNCEOSXLAZ-UHFFFAOYSA-N
MW504.33 g/mol
LogP5.52
Rot. Bonds7

About 5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one

5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one (PubChem CID 156820757) has the molecular formula C24H20BrF2NO4 and a molecular weight of 504.33 g/mol. Its IUPAC name is 5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one
PubChem CID156820757
Molecular FormulaC24H20BrF2NO4
Molecular Weight504.33 g/mol
Exact Mass503.05
IUPAC Name5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one
SMILESCOc1ccc(OCC(c2c(F)cc(OC)cc2F)N2Cc3cc(Br)ccc3C2=O)cc1
InChIInChI=1S/C24H20BrF2NO4/c1-30-16-4-6-17(7-5-16)32-13-22(23-20(26)10-18(31-2)11-21(23)27)28-12-14-9-15(25)3-8-19(14)24(28)29/h3-11,22H,12-13H2,1-2H3
InChIKeyAQGWHNCEOSXLAZ-UHFFFAOYSA-N
XLogP5.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.33
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one with MolForge

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Related Compounds

(3-bromophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46866462
(3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 71746034
(3-bromophenyl)-[1-[(4-methoxyphenoxy)methyl]-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 137632467
(3-bromophenyl)-[1-[(4-ethoxyphenoxy)methyl]-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 137634875
5-Bromo-7-methyl-2-(4-trifluoromethoxybenzyl)-2,3-dihydro-isoindol-1-one
CID 11560384
5-bromo-2-[[4-(2-fluorophenoxy)phenyl]methyl]-7-methyl-3H-isoindol-1-one
CID 16039693
5-bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methyl-3H-isoindol-1-one
CID 16039694
5-bromo-2-[[4-(4-fluorophenoxy)phenyl]methyl]-7-methyl-3H-isoindol-1-one
CID 16039695
5-bromo-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078087
5-bromo-2-[[4-(difluoromethoxy)phenyl]methyl]-7-methyl-3H-isoindol-1-one
CID 57949404
5-Bromo-2-(4-trifluoromethoxy-benzyl)-2,3-dihydro-isoindol-1-one
CID 67252651
2-[3-(4-Bromo-2-fluorophenyl)-3-(3-iodophenoxy)propyl]isoindole-1,3-dione
CID 70063238

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one (CID 156820757) is 5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one is COc1ccc(OCC(c2c(F)cc(OC)cc2F)N2Cc3cc(Br)ccc3C2=O)cc1.
What is the InChIKey of 5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one?
The InChIKey is AQGWHNCEOSXLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF2NO4/c1-30-16-4-6-17(7-5-16)32-13-22(23-20(26)10-18(31-2)11-21(23)27)28-12-14-9-15(25)3-8-19(14)24(28)29/h3-11,22H,12-13H2,1-2H3.
What are the key properties of 5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one?
5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one has a molecular weight of 504.33 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 156820757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).