(4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one

C33H32N2O4 — CID 58355908

IUPAC(4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one
SMILESCOc1ccc(-c2ccc(C(C)=O)cc2C)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2ccncc2)[C@@H]1C
InChIInChI=1S/C33H32N2O4/c1-20-6-9-29(27(16-20)19-35-22(3)32(39-33(35)37)24-12-14-34-15-13-24)30-18-26(8-11-31(30)38-5)28-10-7-25(23(4)36)17-21(28)2/h6-18,22,32H,19H2,1-5H3/t22-,32-/m0/s1
InChIKeyFEZIQHHLTKRLHR-ICACTRECSA-N
MW520.63 g/mol
LogP7.33
Rot. Bonds7

About (4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one

(4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one (PubChem CID 58355908) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is (4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one
PubChem CID58355908
Molecular FormulaC33H32N2O4
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC Name(4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one
SMILESCOc1ccc(-c2ccc(C(C)=O)cc2C)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2ccncc2)[C@@H]1C
InChIInChI=1S/C33H32N2O4/c1-20-6-9-29(27(16-20)19-35-22(3)32(39-33(35)37)24-12-14-34-15-13-24)30-18-26(8-11-31(30)38-5)28-10-7-25(23(4)36)17-21(28)2/h6-18,22,32H,19H2,1-5H3/t22-,32-/m0/s1
InChIKeyFEZIQHHLTKRLHR-ICACTRECSA-N
XLogP7.33
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one (CID 58355908) is (4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one is COc1ccc(-c2ccc(C(C)=O)cc2C)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2ccncc2)[C@@H]1C.
What is the InChIKey of (4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one?
The InChIKey is FEZIQHHLTKRLHR-ICACTRECSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-20-6-9-29(27(16-20)19-35-22(3)32(39-33(35)37)24-12-14-34-15-13-24)30-18-26(8-11-31(30)38-5)28-10-7-25(23(4)36)17-21(28)2/h6-18,22,32H,19H2,1-5H3/t22-,32-/m0/s1.
What are the key properties of (4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one?
(4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one has a molecular weight of 520.63 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 58355908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).