(4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one

C39H36FNO6 — CID 69164932

About (4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one

(4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one (PubChem CID 69164932) has the molecular formula C39H36FNO6 and a molecular weight of 633.72 g/mol. Its IUPAC name is (4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
• PubChem CID: 69164932
• Molecular Formula: C39H36FNO6
• Molecular Weight: 633.72 g/mol
• Exact Mass: 633.25
• IUPAC Name: (4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
• SMILES: COc1ccc(N2C(=O)O[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(OCc3ccccc3)cc2OCc2ccccc2)cc1
• InChI: InChI=1S/C39H36FNO6/c1-44-32-18-16-31(17-19-32)41-38(36(47-39(41)43)23-22-35(42)29-12-14-30(40)15-13-29)34-21-20-33(45-25-27-8-4-2-5-9-27)24-37(34)46-26-28-10-6-3-7-11-28/h2-21,24,35-36,38,42H,22-23,25-26H2,1H3/t35-,36+,38+/m0/s1
• InChIKey: LKMDVHXLTZWKMW-QOZRZDGHSA-N
• XLogP: 8.57
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.72
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one?

The IUPAC name of (4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one (CID 69164932) is (4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one?

The canonical SMILES for (4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one is COc1ccc(N2C(=O)O[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(OCc3ccccc3)cc2OCc2ccccc2)cc1.

What is the InChIKey of (4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one?

The InChIKey is LKMDVHXLTZWKMW-QOZRZDGHSA-N. The full InChI is InChI=1S/C39H36FNO6/c1-44-32-18-16-31(17-19-32)41-38(36(47-39(41)43)23-22-35(42)29-12-14-30(40)15-13-29)34-21-20-33(45-25-27-8-4-2-5-9-27)24-37(34)46-26-28-10-6-3-7-11-28/h2-21,24,35-36,38,42H,22-23,25-26H2,1H3/t35-,36+,38+/m0/s1.

What are the key properties of (4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one?

(4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one has a molecular weight of 633.72 g/mol, XLogP of 8.57, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 69164932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).