8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-1,6-dihydroxy-6,7-dihydro-5H-pyrrolizin-3-one

C20H16BrCl2NO3 — CID 69123372

IUPAC8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-1,6-dihydroxy-6,7-dihydro-5H-pyrrolizin-3-one
SMILESO=C1C(c2cc(Cl)cc(Cl)c2)=C(O)C2(Cc3ccc(Br)cc3)CC(O)CN12
InChIInChI=1S/C20H16BrCl2NO3/c21-13-3-1-11(2-4-13)8-20-9-16(25)10-24(20)19(27)17(18(20)26)12-5-14(22)7-15(23)6-12/h1-7,16,25-26H,8-10H2
InChIKeyBROIUVNIQQEUNT-UHFFFAOYSA-N
MW469.16 g/mol
LogP4.61
Rot. Bonds3

About 8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-1,6-dihydroxy-6,7-dihydro-5H-pyrrolizin-3-one

8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-1,6-dihydroxy-6,7-dihydro-5H-pyrrolizin-3-one (PubChem CID 69123372) has the molecular formula C20H16BrCl2NO3 and a molecular weight of 469.16 g/mol. Its IUPAC name is 8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-1,6-dihydroxy-6,7-dihydro-5H-pyrrolizin-3-one.

Molecular Properties

Compound Name8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-1,6-dihydroxy-6,7-dihydro-5H-pyrrolizin-3-one
PubChem CID69123372
Molecular FormulaC20H16BrCl2NO3
Molecular Weight469.16 g/mol
Exact Mass466.97
IUPAC Name8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-1,6-dihydroxy-6,7-dihydro-5H-pyrrolizin-3-one
SMILESO=C1C(c2cc(Cl)cc(Cl)c2)=C(O)C2(Cc3ccc(Br)cc3)CC(O)CN12
InChIInChI=1S/C20H16BrCl2NO3/c21-13-3-1-11(2-4-13)8-20-9-16(25)10-24(20)19(27)17(18(20)26)12-5-14(22)7-15(23)6-12/h1-7,16,25-26H,8-10H2
InChIKeyBROIUVNIQQEUNT-UHFFFAOYSA-N
XLogP4.61
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.16
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-1,6-dihydroxy-6,7-dihydro-5H-pyrrolizin-3-one?
The IUPAC name of 8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-1,6-dihydroxy-6,7-dihydro-5H-pyrrolizin-3-one (CID 69123372) is 8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-1,6-dihydroxy-6,7-dihydro-5H-pyrrolizin-3-one.
What is the SMILES notation for 8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-1,6-dihydroxy-6,7-dihydro-5H-pyrrolizin-3-one?
The canonical SMILES for 8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-1,6-dihydroxy-6,7-dihydro-5H-pyrrolizin-3-one is O=C1C(c2cc(Cl)cc(Cl)c2)=C(O)C2(Cc3ccc(Br)cc3)CC(O)CN12.
What is the InChIKey of 8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-1,6-dihydroxy-6,7-dihydro-5H-pyrrolizin-3-one?
The InChIKey is BROIUVNIQQEUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrCl2NO3/c21-13-3-1-11(2-4-13)8-20-9-16(25)10-24(20)19(27)17(18(20)26)12-5-14(22)7-15(23)6-12/h1-7,16,25-26H,8-10H2.
What are the key properties of 8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-1,6-dihydroxy-6,7-dihydro-5H-pyrrolizin-3-one?
8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-1,6-dihydroxy-6,7-dihydro-5H-pyrrolizin-3-one has a molecular weight of 469.16 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-1,6-dihydroxy-6,7-dihydro-5H-pyrrolizin-3-one is sourced from PubChem (CID 69123372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).