(3R,4R)-5-benzoyl-3-[(4-bromophenyl)methyl]-4,6-diphenyl-3,4-dihydropyran-2-one

C31H23BrO3 — CID 54590758

IUPAC(3R,4R)-5-benzoyl-3-[(4-bromophenyl)methyl]-4,6-diphenyl-3,4-dihydropyran-2-one
SMILESO=C(C1=C(c2ccccc2)OC(=O)[C@H](Cc2ccc(Br)cc2)[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C31H23BrO3/c32-25-18-16-21(17-19-25)20-26-27(22-10-4-1-5-11-22)28(29(33)23-12-6-2-7-13-23)30(35-31(26)34)24-14-8-3-9-15-24/h1-19,26-27H,20H2/t26-,27+/m1/s1
InChIKeyVEMDMUKJLYYCOU-SXOMAYOGSA-N
MW523.43 g/mol
LogP7.24
Rot. Bonds6

About (3R,4R)-5-benzoyl-3-[(4-bromophenyl)methyl]-4,6-diphenyl-3,4-dihydropyran-2-one

(3R,4R)-5-benzoyl-3-[(4-bromophenyl)methyl]-4,6-diphenyl-3,4-dihydropyran-2-one (PubChem CID 54590758) has the molecular formula C31H23BrO3 and a molecular weight of 523.43 g/mol. Its IUPAC name is (3R,4R)-5-benzoyl-3-[(4-bromophenyl)methyl]-4,6-diphenyl-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name(3R,4R)-5-benzoyl-3-[(4-bromophenyl)methyl]-4,6-diphenyl-3,4-dihydropyran-2-one
PubChem CID54590758
Molecular FormulaC31H23BrO3
Molecular Weight523.43 g/mol
Exact Mass522.08
IUPAC Name(3R,4R)-5-benzoyl-3-[(4-bromophenyl)methyl]-4,6-diphenyl-3,4-dihydropyran-2-one
SMILESO=C(C1=C(c2ccccc2)OC(=O)[C@H](Cc2ccc(Br)cc2)[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C31H23BrO3/c32-25-18-16-21(17-19-25)20-26-27(22-10-4-1-5-11-22)28(29(33)23-12-6-2-7-13-23)30(35-31(26)34)24-14-8-3-9-15-24/h1-19,26-27H,20H2/t26-,27+/m1/s1
InChIKeyVEMDMUKJLYYCOU-SXOMAYOGSA-N
XLogP7.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5-benzoyl-3-[(4-bromophenyl)methyl]-4,6-diphenyl-3,4-dihydropyran-2-one?
The IUPAC name of (3R,4R)-5-benzoyl-3-[(4-bromophenyl)methyl]-4,6-diphenyl-3,4-dihydropyran-2-one (CID 54590758) is (3R,4R)-5-benzoyl-3-[(4-bromophenyl)methyl]-4,6-diphenyl-3,4-dihydropyran-2-one.
What is the SMILES notation for (3R,4R)-5-benzoyl-3-[(4-bromophenyl)methyl]-4,6-diphenyl-3,4-dihydropyran-2-one?
The canonical SMILES for (3R,4R)-5-benzoyl-3-[(4-bromophenyl)methyl]-4,6-diphenyl-3,4-dihydropyran-2-one is O=C(C1=C(c2ccccc2)OC(=O)[C@H](Cc2ccc(Br)cc2)[C@@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,4R)-5-benzoyl-3-[(4-bromophenyl)methyl]-4,6-diphenyl-3,4-dihydropyran-2-one?
The InChIKey is VEMDMUKJLYYCOU-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H23BrO3/c32-25-18-16-21(17-19-25)20-26-27(22-10-4-1-5-11-22)28(29(33)23-12-6-2-7-13-23)30(35-31(26)34)24-14-8-3-9-15-24/h1-19,26-27H,20H2/t26-,27+/m1/s1.
What are the key properties of (3R,4R)-5-benzoyl-3-[(4-bromophenyl)methyl]-4,6-diphenyl-3,4-dihydropyran-2-one?
(3R,4R)-5-benzoyl-3-[(4-bromophenyl)methyl]-4,6-diphenyl-3,4-dihydropyran-2-one has a molecular weight of 523.43 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-5-benzoyl-3-[(4-bromophenyl)methyl]-4,6-diphenyl-3,4-dihydropyran-2-one is sourced from PubChem (CID 54590758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).