3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal

C20H24FNO3 — CID 142936496

IUPAC3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal
SMILESCc1oc(-c2ccc(F)cc2)nc1CO[C@H]1CCC[C@@H](CCC=O)C1
InChIInChI=1S/C20H24FNO3/c1-14-19(22-20(25-14)16-7-9-17(21)10-8-16)13-24-18-6-2-4-15(12-18)5-3-11-23/h7-11,15,18H,2-6,12-13H2,1H3/t15-,18-/m0/s1
InChIKeyQAPHPQYXUIBSKR-YJBOKZPZSA-N
MW345.41 g/mol
LogP4.84
Rot. Bonds7

About 3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal

3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal (PubChem CID 142936496) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal.

Molecular Properties

Compound Name3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal
PubChem CID142936496
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal
SMILESCc1oc(-c2ccc(F)cc2)nc1CO[C@H]1CCC[C@@H](CCC=O)C1
InChIInChI=1S/C20H24FNO3/c1-14-19(22-20(25-14)16-7-9-17(21)10-8-16)13-24-18-6-2-4-15(12-18)5-3-11-23/h7-11,15,18H,2-6,12-13H2,1H3/t15-,18-/m0/s1
InChIKeyQAPHPQYXUIBSKR-YJBOKZPZSA-N
XLogP4.84
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] acetate
CID 58763400
1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]propan-2-one
CID 142936134
5-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-1,3-thiazolidine-2,4-dione
CID 58763409
5-[2-[(1R,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
CID 58763369
ethyl 2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoate
CID 66889113
2-[[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]aniline
CID 89165886
2-[2-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]pentanoic acid
CID 59659260
[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3,5-dinitrobenzoate
CID 87937702
1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid
CID 69243464
methyl 3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexane-1-carboxylate
CID 58934129
2-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]propanoic acid
CID 58934183
prop-1-en-2-yl 1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylate
CID 89300637

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal?
The IUPAC name of 3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal (CID 142936496) is 3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal.
What is the SMILES notation for 3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal?
The canonical SMILES for 3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal is Cc1oc(-c2ccc(F)cc2)nc1CO[C@H]1CCC[C@@H](CCC=O)C1.
What is the InChIKey of 3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal?
The InChIKey is QAPHPQYXUIBSKR-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-14-19(22-20(25-14)16-7-9-17(21)10-8-16)13-24-18-6-2-4-15(12-18)5-3-11-23/h7-11,15,18H,2-6,12-13H2,1H3/t15-,18-/m0/s1.
What are the key properties of 3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal?
3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal has a molecular weight of 345.41 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]propanal is sourced from PubChem (CID 142936496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).