methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-methyl-3-oxoisoindole-1-carboxylate

C19H17BrFNO4 — CID 170313461

IUPACmethyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-methyl-3-oxoisoindole-1-carboxylate
SMILESCOC(=O)C1(C)c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C19H17BrFNO4/c1-19(18(24)26-3)16-14(8-12(21)9-15(16)20)17(23)22(19)10-11-4-6-13(25-2)7-5-11/h4-9H,10H2,1-3H3
InChIKeyTZCGWUPTEYWQBJ-UHFFFAOYSA-N
MW422.25 g/mol
LogP3.64
Rot. Bonds4

About methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-methyl-3-oxoisoindole-1-carboxylate

methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-methyl-3-oxoisoindole-1-carboxylate (PubChem CID 170313461) has the molecular formula C19H17BrFNO4 and a molecular weight of 422.25 g/mol. Its IUPAC name is methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-methyl-3-oxoisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-methyl-3-oxoisoindole-1-carboxylate
PubChem CID170313461
Molecular FormulaC19H17BrFNO4
Molecular Weight422.25 g/mol
Exact Mass421.03
IUPAC Namemethyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-methyl-3-oxoisoindole-1-carboxylate
SMILESCOC(=O)C1(C)c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C19H17BrFNO4/c1-19(18(24)26-3)16-14(8-12(21)9-15(16)20)17(23)22(19)10-11-4-6-13(25-2)7-5-11/h4-9H,10H2,1-3H3
InChIKeyTZCGWUPTEYWQBJ-UHFFFAOYSA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-methyl-3-oxoisoindole-1-carboxylate?
The IUPAC name of methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-methyl-3-oxoisoindole-1-carboxylate (CID 170313461) is methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-methyl-3-oxoisoindole-1-carboxylate.
What is the SMILES notation for methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-methyl-3-oxoisoindole-1-carboxylate?
The canonical SMILES for methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-methyl-3-oxoisoindole-1-carboxylate is COC(=O)C1(C)c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-methyl-3-oxoisoindole-1-carboxylate?
The InChIKey is TZCGWUPTEYWQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO4/c1-19(18(24)26-3)16-14(8-12(21)9-15(16)20)17(23)22(19)10-11-4-6-13(25-2)7-5-11/h4-9H,10H2,1-3H3.
What are the key properties of methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-methyl-3-oxoisoindole-1-carboxylate?
methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-methyl-3-oxoisoindole-1-carboxylate has a molecular weight of 422.25 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-methyl-3-oxoisoindole-1-carboxylate is sourced from PubChem (CID 170313461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).