6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one

C19H17BrFNO3 — CID 167693040

IUPAC6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one
SMILESCCOc1ccc(F)cc1C(C(C)=O)N1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C19H17BrFNO3/c1-3-25-17-7-6-14(21)9-16(17)18(11(2)23)22-10-12-4-5-13(20)8-15(12)19(22)24/h4-9,18H,3,10H2,1-2H3
InChIKeyOYJSJGMHWCDPIS-UHFFFAOYSA-N
MW406.25 g/mol
LogP4.27
Rot. Bonds5

About 6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one

6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one (PubChem CID 167693040) has the molecular formula C19H17BrFNO3 and a molecular weight of 406.25 g/mol. Its IUPAC name is 6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one
PubChem CID167693040
Molecular FormulaC19H17BrFNO3
Molecular Weight406.25 g/mol
Exact Mass405.04
IUPAC Name6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one
SMILESCCOc1ccc(F)cc1C(C(C)=O)N1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C19H17BrFNO3/c1-3-25-17-7-6-14(21)9-16(17)18(11(2)23)22-10-12-4-5-13(20)8-15(12)19(22)24/h4-9,18H,3,10H2,1-2H3
InChIKeyOYJSJGMHWCDPIS-UHFFFAOYSA-N
XLogP4.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid
CID 135351649
2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid
CID 166885530
2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide
CID 166950801
(2R)-2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid
CID 175748452
6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]-3H-isoindol-1-one
CID 164883978
(5-bromo-2-ethoxyphenyl)-(2,4-difluorophenyl)methanol
CID 61083035
2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-(2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 137353024
methyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate
CID 153408850
6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methyl]-3H-isoindol-1-one
CID 167266213
1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
CID 131321559
4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid
CID 139511922
6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one
CID 146164774

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one?
The IUPAC name of 6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one (CID 167693040) is 6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one?
The canonical SMILES for 6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one is CCOc1ccc(F)cc1C(C(C)=O)N1Cc2ccc(Br)cc2C1=O.
What is the InChIKey of 6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one?
The InChIKey is OYJSJGMHWCDPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO3/c1-3-25-17-7-6-14(21)9-16(17)18(11(2)23)22-10-12-4-5-13(20)8-15(12)19(22)24/h4-9,18H,3,10H2,1-2H3.
What are the key properties of 6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one?
6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one has a molecular weight of 406.25 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one is sourced from PubChem (CID 167693040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).