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

C21H19BrFNO4 — CID 169003752

IUPACmethyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
SMILESC=CCC1(C(=O)OC)c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H19BrFNO4/c1-4-9-21(20(26)28-3)18-16(10-14(23)11-17(18)22)19(25)24(21)12-13-5-7-15(27-2)8-6-13/h4-8,10-11H,1,9,12H2,2-3H3
InChIKeyIFPMTWHYIIQOJN-UHFFFAOYSA-N
MW448.29 g/mol
LogP4.20
Rot. Bonds6

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

methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate (PubChem CID 169003752) has the molecular formula C21H19BrFNO4 and a molecular weight of 448.29 g/mol. Its IUPAC name is methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
PubChem CID169003752
Molecular FormulaC21H19BrFNO4
Molecular Weight448.29 g/mol
Exact Mass447.05
IUPAC Namemethyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
SMILESC=CCC1(C(=O)OC)c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H19BrFNO4/c1-4-9-21(20(26)28-3)18-16(10-14(23)11-17(18)22)19(25)24(21)12-13-5-7-15(27-2)8-6-13/h4-8,10-11H,1,9,12H2,2-3H3
InChIKeyIFPMTWHYIIQOJN-UHFFFAOYSA-N
XLogP4.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate?
The IUPAC name of methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate (CID 169003752) is methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate.
What is the SMILES notation for methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate?
The canonical SMILES for methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate is C=CCC1(C(=O)OC)c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate?
The InChIKey is IFPMTWHYIIQOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFNO4/c1-4-9-21(20(26)28-3)18-16(10-14(23)11-17(18)22)19(25)24(21)12-13-5-7-15(27-2)8-6-13/h4-8,10-11H,1,9,12H2,2-3H3.
What are the key properties of methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate?
methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate has a molecular weight of 448.29 g/mol, XLogP of 4.20, 6 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]-3-oxo-1-prop-2-enylisoindole-1-carboxylate is sourced from PubChem (CID 169003752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).