(2S,3S)-2-[[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]methyl]-3-methyloxirane

C26H26O2 — CID 88751480

IUPAC(2S,3S)-2-[[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]methyl]-3-methyloxirane
SMILESCC/C(=C(/c1ccccc1)c1ccc(OC[C@@H]2O[C@H]2C)cc1)c1ccccc1
InChIInChI=1S/C26H26O2/c1-3-24(20-10-6-4-7-11-20)26(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-18-25-19(2)28-25/h4-17,19,25H,3,18H2,1-2H3/b26-24+/t19-,25-/m0/s1
InChIKeyJBRBQXCTLFLUNY-XJVCEKNMSA-N
MW370.49 g/mol
LogP6.22
Rot. Bonds7

About (2S,3S)-2-[[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]methyl]-3-methyloxirane

(2S,3S)-2-[[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]methyl]-3-methyloxirane (PubChem CID 88751480) has the molecular formula C26H26O2 and a molecular weight of 370.49 g/mol. Its IUPAC name is (2S,3S)-2-[[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]methyl]-3-methyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-[[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]methyl]-3-methyloxirane
PubChem CID88751480
Molecular FormulaC26H26O2
Molecular Weight370.49 g/mol
Exact Mass370.19
IUPAC Name(2S,3S)-2-[[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]methyl]-3-methyloxirane
SMILESCC/C(=C(/c1ccccc1)c1ccc(OC[C@@H]2O[C@H]2C)cc1)c1ccccc1
InChIInChI=1S/C26H26O2/c1-3-24(20-10-6-4-7-11-20)26(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-18-25-19(2)28-25/h4-17,19,25H,3,18H2,1-2H3/b26-24+/t19-,25-/m0/s1
InChIKeyJBRBQXCTLFLUNY-XJVCEKNMSA-N
XLogP6.22
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 138319933
1-ethoxy-4-[1-(4-methoxyphenyl)-1-phenylbut-1-en-2-yl]benzene
CID 173277098
1-[(Z)-1,2-diphenylbut-1-enyl]-4-methoxybenzene;ethane
CID 170597875
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107
1-[(Z)-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene
CID 121473019
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol
CID 67847195
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509093
1-[(E)-1,2-diphenylbut-1-enyl]-4-methylbenzene;ethane
CID 143267176

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]methyl]-3-methyloxirane?
The IUPAC name of (2S,3S)-2-[[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]methyl]-3-methyloxirane (CID 88751480) is (2S,3S)-2-[[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]methyl]-3-methyloxirane.
What is the SMILES notation for (2S,3S)-2-[[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]methyl]-3-methyloxirane?
The canonical SMILES for (2S,3S)-2-[[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]methyl]-3-methyloxirane is CC/C(=C(/c1ccccc1)c1ccc(OC[C@@H]2O[C@H]2C)cc1)c1ccccc1.
What is the InChIKey of (2S,3S)-2-[[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]methyl]-3-methyloxirane?
The InChIKey is JBRBQXCTLFLUNY-XJVCEKNMSA-N. The full InChI is InChI=1S/C26H26O2/c1-3-24(20-10-6-4-7-11-20)26(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-18-25-19(2)28-25/h4-17,19,25H,3,18H2,1-2H3/b26-24+/t19-,25-/m0/s1.
What are the key properties of (2S,3S)-2-[[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]methyl]-3-methyloxirane?
(2S,3S)-2-[[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]methyl]-3-methyloxirane has a molecular weight of 370.49 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]methyl]-3-methyloxirane is sourced from PubChem (CID 88751480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).