2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde

C19H24FNO4 — CID 89167273

IUPAC2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde
SMILESCc1oc(C2=CC=C(F)CC2)nc1CO[C@H]1CCC[C@@H](OCC=O)C1
InChIInChI=1S/C19H24FNO4/c1-13-18(21-19(25-13)14-5-7-15(20)8-6-14)12-24-17-4-2-3-16(11-17)23-10-9-22/h5,7,9,16-17H,2-4,6,8,10-12H2,1H3/t16-,17+/m1/s1
InChIKeyDNHDMXHXYJVTGM-SJORKVTESA-N
MW349.40 g/mol
LogP4.06
Rot. Bonds7

About 2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde

2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde (PubChem CID 89167273) has the molecular formula C19H24FNO4 and a molecular weight of 349.40 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde.

Molecular Properties

Compound Name2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde
PubChem CID89167273
Molecular FormulaC19H24FNO4
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde
SMILESCc1oc(C2=CC=C(F)CC2)nc1CO[C@H]1CCC[C@@H](OCC=O)C1
InChIInChI=1S/C19H24FNO4/c1-13-18(21-19(25-13)14-5-7-15(20)8-6-14)12-24-17-4-2-3-16(11-17)23-10-9-22/h5,7,9,16-17H,2-4,6,8,10-12H2,1H3/t16-,17+/m1/s1
InChIKeyDNHDMXHXYJVTGM-SJORKVTESA-N
XLogP4.06
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde?
The IUPAC name of 2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde (CID 89167273) is 2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde.
What is the SMILES notation for 2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde?
The canonical SMILES for 2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde is Cc1oc(C2=CC=C(F)CC2)nc1CO[C@H]1CCC[C@@H](OCC=O)C1.
What is the InChIKey of 2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde?
The InChIKey is DNHDMXHXYJVTGM-SJORKVTESA-N. The full InChI is InChI=1S/C19H24FNO4/c1-13-18(21-19(25-13)14-5-7-15(20)8-6-14)12-24-17-4-2-3-16(11-17)23-10-9-22/h5,7,9,16-17H,2-4,6,8,10-12H2,1H3/t16-,17+/m1/s1.
What are the key properties of 2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde?
2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde has a molecular weight of 349.40 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde is sourced from PubChem (CID 89167273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).