(E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid

C23H30FNO5 — CID 142936460

About (E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid

(E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid (PubChem CID 142936460) has the molecular formula C23H30FNO5 and a molecular weight of 419.49 g/mol. Its IUPAC name is (E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid
• PubChem CID: 142936460
• Molecular Formula: C23H30FNO5
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.21
• IUPAC Name: (E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid
• SMILES: CC/C(=C\CO[C@@H]1CCC[C@H](OCc2nc(C3C=CC(F)=CC3)oc2C)C1)C(=O)O
• InChI: InChI=1S/C23H30FNO5/c1-3-16(23(26)27)11-12-28-19-5-4-6-20(13-19)29-14-21-15(2)30-22(25-21)17-7-9-18(24)10-8-17/h7,9-11,17,19-20H,3-6,8,12-14H2,1-2H3,(H,26,27)/b16-11+/t17?,19-,20+/m1/s1
• InChIKey: CMXHKQWSVKIEMQ-ULGFLBIHSA-N
• XLogP: 5.15
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid?

The IUPAC name of (E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid (CID 142936460) is (E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid.

What is the SMILES notation for (E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid?

The canonical SMILES for (E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid is CC/C(=C\CO[C@@H]1CCC[C@H](OCc2nc(C3C=CC(F)=CC3)oc2C)C1)C(=O)O.

What is the InChIKey of (E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid?

The InChIKey is CMXHKQWSVKIEMQ-ULGFLBIHSA-N. The full InChI is InChI=1S/C23H30FNO5/c1-3-16(23(26)27)11-12-28-19-5-4-6-20(13-19)29-14-21-15(2)30-22(25-21)17-7-9-18(24)10-8-17/h7,9-11,17,19-20H,3-6,8,12-14H2,1-2H3,(H,26,27)/b16-11+/t17?,19-,20+/m1/s1.

What are the key properties of (E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid?

(E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid has a molecular weight of 419.49 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid is sourced from PubChem (CID 142936460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).