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

C20H17BrFNO4 — CID 170313464

IUPAC7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylic acid
SMILESC=CCC1(C(=O)O)c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C20H17BrFNO4/c1-3-8-20(19(25)26)17-15(9-13(22)10-16(17)21)18(24)23(20)11-12-4-6-14(27-2)7-5-12/h3-7,9-10H,1,8,11H2,2H3,(H,25,26)
InChIKeyBULFLCUCABTHNZ-UHFFFAOYSA-N
MW434.26 g/mol
LogP4.11
Rot. Bonds6

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

7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylic acid (PubChem CID 170313464) has the molecular formula C20H17BrFNO4 and a molecular weight of 434.26 g/mol. Its IUPAC name is 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylic acid.

Molecular Properties

Compound Name7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylic acid
PubChem CID170313464
Molecular FormulaC20H17BrFNO4
Molecular Weight434.26 g/mol
Exact Mass433.03
IUPAC Name7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylic acid
SMILESC=CCC1(C(=O)O)c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C20H17BrFNO4/c1-3-8-20(19(25)26)17-15(9-13(22)10-16(17)21)18(24)23(20)11-12-4-6-14(27-2)7-5-12/h3-7,9-10H,1,8,11H2,2H3,(H,25,26)
InChIKeyBULFLCUCABTHNZ-UHFFFAOYSA-N
XLogP4.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.26
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylic acid?
The IUPAC name of 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylic acid (CID 170313464) is 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylic acid.
What is the SMILES notation for 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylic acid?
The canonical SMILES for 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylic acid is C=CCC1(C(=O)O)c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylic acid?
The InChIKey is BULFLCUCABTHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFNO4/c1-3-8-20(19(25)26)17-15(9-13(22)10-16(17)21)18(24)23(20)11-12-4-6-14(27-2)7-5-12/h3-7,9-10H,1,8,11H2,2H3,(H,25,26).
What are the key properties of 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylic acid?
7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylic acid has a molecular weight of 434.26 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylic acid is sourced from PubChem (CID 170313464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).