(4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one

C26H27BrFNO3 — CID 151790260

IUPAC(4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1c(Br)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H27BrFNO3/c1-16(2)25-24(27)23(17-6-4-3-5-7-17)26(18-8-10-19(28)11-9-18)29(25)13-12-21-14-20(30)15-22(31)32-21/h3-11,16,20-21,30H,12-15H2,1-2H3/t20-,21-/m1/s1
InChIKeyRWLVAUYYRQZSHS-NHCUHLMSSA-N
MW500.41 g/mol
LogP6.30
Rot. Bonds6

About (4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 151790260) has the molecular formula C26H27BrFNO3 and a molecular weight of 500.41 g/mol. Its IUPAC name is (4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID151790260
Molecular FormulaC26H27BrFNO3
Molecular Weight500.41 g/mol
Exact Mass499.12
IUPAC Name(4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1c(Br)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H27BrFNO3/c1-16(2)25-24(27)23(17-6-4-3-5-7-17)26(18-8-10-19(28)11-9-18)29(25)13-12-21-14-20(30)15-22(31)32-21/h3-11,16,20-21,30H,12-15H2,1-2H3/t20-,21-/m1/s1
InChIKeyRWLVAUYYRQZSHS-NHCUHLMSSA-N
XLogP6.30
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one (CID 151790260) is (4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one is CC(C)c1c(Br)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is RWLVAUYYRQZSHS-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H27BrFNO3/c1-16(2)25-24(27)23(17-6-4-3-5-7-17)26(18-8-10-19(28)11-9-18)29(25)13-12-21-14-20(30)15-22(31)32-21/h3-11,16,20-21,30H,12-15H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of (4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
(4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 500.41 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 151790260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).