(2S,3S)-2-[4-(4-ethoxyphenyl)cyclohexyl]-3-propyloxirane

C19H28O2 — CID 54232231

IUPAC(2S,3S)-2-[4-(4-ethoxyphenyl)cyclohexyl]-3-propyloxirane
SMILESCCC[C@@H]1O[C@H]1C1CCC(c2ccc(OCC)cc2)CC1
InChIInChI=1S/C19H28O2/c1-3-5-18-19(21-18)16-8-6-14(7-9-16)15-10-12-17(13-11-15)20-4-2/h10-14,16,18-19H,3-9H2,1-2H3/t14?,16?,18-,19-/m0/s1
InChIKeyQKBXKKLRJJNALM-RYTUYPIVSA-N
MW288.43 g/mol
LogP4.93
Rot. Bonds6

About (2S,3S)-2-[4-(4-ethoxyphenyl)cyclohexyl]-3-propyloxirane

(2S,3S)-2-[4-(4-ethoxyphenyl)cyclohexyl]-3-propyloxirane (PubChem CID 54232231) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (2S,3S)-2-[4-(4-ethoxyphenyl)cyclohexyl]-3-propyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-[4-(4-ethoxyphenyl)cyclohexyl]-3-propyloxirane
PubChem CID54232231
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(2S,3S)-2-[4-(4-ethoxyphenyl)cyclohexyl]-3-propyloxirane
SMILESCCC[C@@H]1O[C@H]1C1CCC(c2ccc(OCC)cc2)CC1
InChIInChI=1S/C19H28O2/c1-3-5-18-19(21-18)16-8-6-14(7-9-16)15-10-12-17(13-11-15)20-4-2/h10-14,16,18-19H,3-9H2,1-2H3/t14?,16?,18-,19-/m0/s1
InChIKeyQKBXKKLRJJNALM-RYTUYPIVSA-N
XLogP4.93
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-ethoxyphenyl)cyclohexyl]-3-propyloxirane
CID 88673102
1-(4-deuterio-4-propylcyclohexyl)-4-ethoxybenzene
CID 22857790
1-(4-cyclohexylcyclohexyl)-4-ethoxybenzene
CID 57277753
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938
5-(4-ethoxyphenyl)-2-propylcyclohexan-1-one
CID 2838181
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
1-butyl-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 159548432
1-phenylmethoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 58660419
4-(4-ethoxyphenyl)piperidine
CID 21495191
1-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-4-ethoxybenzene
CID 153454405
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-(4-ethoxyphenyl)cyclohexyl]-3-propyloxirane?
The IUPAC name of (2S,3S)-2-[4-(4-ethoxyphenyl)cyclohexyl]-3-propyloxirane (CID 54232231) is (2S,3S)-2-[4-(4-ethoxyphenyl)cyclohexyl]-3-propyloxirane.
What is the SMILES notation for (2S,3S)-2-[4-(4-ethoxyphenyl)cyclohexyl]-3-propyloxirane?
The canonical SMILES for (2S,3S)-2-[4-(4-ethoxyphenyl)cyclohexyl]-3-propyloxirane is CCC[C@@H]1O[C@H]1C1CCC(c2ccc(OCC)cc2)CC1.
What is the InChIKey of (2S,3S)-2-[4-(4-ethoxyphenyl)cyclohexyl]-3-propyloxirane?
The InChIKey is QKBXKKLRJJNALM-RYTUYPIVSA-N. The full InChI is InChI=1S/C19H28O2/c1-3-5-18-19(21-18)16-8-6-14(7-9-16)15-10-12-17(13-11-15)20-4-2/h10-14,16,18-19H,3-9H2,1-2H3/t14?,16?,18-,19-/m0/s1.
What are the key properties of (2S,3S)-2-[4-(4-ethoxyphenyl)cyclohexyl]-3-propyloxirane?
(2S,3S)-2-[4-(4-ethoxyphenyl)cyclohexyl]-3-propyloxirane has a molecular weight of 288.43 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[4-(4-ethoxyphenyl)cyclohexyl]-3-propyloxirane is sourced from PubChem (CID 54232231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).