[(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl N-propan-2-ylcarbamate

C26H26ClFN2O5 — CID 143702841

About [(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl N-propan-2-ylcarbamate

[(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl N-propan-2-ylcarbamate (PubChem CID 143702841) has the molecular formula C26H26ClFN2O5 and a molecular weight of 500.95 g/mol. Its IUPAC name is [(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl N-propan-2-ylcarbamate
• PubChem CID: 143702841
• Molecular Formula: C26H26ClFN2O5
• Molecular Weight: 500.95 g/mol
• Exact Mass: 500.15
• IUPAC Name: [(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl N-propan-2-ylcarbamate
• SMILES: CC(C)NC(=O)OC[C@@H]1OC(=O)N(c2ccc(Oc3ccc(Cl)cc3)cc2)[C@H]1C1C=C(F)C=CC1
• InChI: InChI=1S/C26H26ClFN2O5/c1-16(2)29-25(31)33-15-23-24(17-4-3-5-19(28)14-17)30(26(32)35-23)20-8-12-22(13-9-20)34-21-10-6-18(27)7-11-21/h3,5-14,16-17,23-24H,4,15H2,1-2H3,(H,29,31)/t17?,23-,24-/m0/s1
• InChIKey: SAJDAGJDBOJZLQ-BLFAFILHSA-N
• XLogP: 6.39
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.95
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl N-propan-2-ylcarbamate?

The IUPAC name of [(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl N-propan-2-ylcarbamate (CID 143702841) is [(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl N-propan-2-ylcarbamate.

What is the SMILES notation for [(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl N-propan-2-ylcarbamate?

The canonical SMILES for [(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl N-propan-2-ylcarbamate is CC(C)NC(=O)OC[C@@H]1OC(=O)N(c2ccc(Oc3ccc(Cl)cc3)cc2)[C@H]1C1C=C(F)C=CC1.

What is the InChIKey of [(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl N-propan-2-ylcarbamate?

The InChIKey is SAJDAGJDBOJZLQ-BLFAFILHSA-N. The full InChI is InChI=1S/C26H26ClFN2O5/c1-16(2)29-25(31)33-15-23-24(17-4-3-5-19(28)14-17)30(26(32)35-23)20-8-12-22(13-9-20)34-21-10-6-18(27)7-11-21/h3,5-14,16-17,23-24H,4,15H2,1-2H3,(H,29,31)/t17?,23-,24-/m0/s1.

What are the key properties of [(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl N-propan-2-ylcarbamate?

[(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 500.95 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorocyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 143702841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).