1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene

C26H28O3S — CID 46934876

IUPAC1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene
SMILESCCCC/C(=C(\c1ccccc1)c1ccc(O[11CH3])cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H28O3S/c1-4-5-11-25(20-14-18-24(19-15-20)30(3,27)28)26(21-9-7-6-8-10-21)22-12-16-23(29-2)17-13-22/h6-10,12-19H,4-5,11H2,1-3H3/b26-25-/i2-1
InChIKeyMCTCSZBTSDOEPC-CGYKGYBGSA-N
MW419.57 g/mol
LogP6.25
Rot. Bonds8

About 1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene

1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene (PubChem CID 46934876) has the molecular formula C26H28O3S and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene.

Molecular Properties

Compound Name1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene
PubChem CID46934876
Molecular FormulaC26H28O3S
Molecular Weight419.57 g/mol
Exact Mass419.19
IUPAC Name1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene
SMILESCCCC/C(=C(\c1ccccc1)c1ccc(O[11CH3])cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H28O3S/c1-4-5-11-25(20-14-18-24(19-15-20)30(3,27)28)26(21-9-7-6-8-10-21)22-12-16-23(29-2)17-13-22/h6-10,12-19H,4-5,11H2,1-3H3/b26-25-/i2-1
InChIKeyMCTCSZBTSDOEPC-CGYKGYBGSA-N
XLogP6.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,6-bis(4-methoxyphenyl)-5-phenylhex-5-enenitrile
CID 101266071
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CID 170597875
(Z)-7-(4-methoxyphenyl)-1,6,7-triphenylhept-6-ene-2-thione
CID 158143687
2-[4-[(Z)-1,2-diphenylpent-1-enyl]phenoxy]ethyl methanesulfonate
CID 130287998
(Z)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
CID 46934100
1-ethoxy-4-[1-(4-methoxyphenyl)-1-phenylbut-1-en-2-yl]benzene
CID 173277098
N'-benzyl-N-[4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]oxamide
CID 130276115
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
1-(4-methoxyphenyl)hexane-1,2-dione
CID 122382011
N-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide
CID 118887746
1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea
CID 118887605
4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
CID 54318764

Frequently Asked Questions

What is the IUPAC name of 1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene?
The IUPAC name of 1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene (CID 46934876) is 1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene.
What is the SMILES notation for 1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene?
The canonical SMILES for 1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene is CCCC/C(=C(\c1ccccc1)c1ccc(O[11CH3])cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene?
The InChIKey is MCTCSZBTSDOEPC-CGYKGYBGSA-N. The full InChI is InChI=1S/C26H28O3S/c1-4-5-11-25(20-14-18-24(19-15-20)30(3,27)28)26(21-9-7-6-8-10-21)22-12-16-23(29-2)17-13-22/h6-10,12-19H,4-5,11H2,1-3H3/b26-25-/i2-1.
What are the key properties of 1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene?
1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene has a molecular weight of 419.57 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene is sourced from PubChem (CID 46934876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).