1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene

C27H29FO3S — CID 49864411

IUPAC1-(2-fluoroethoxy)-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene
SMILESCCCC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCF)/C3=CC=C(C=C3)S(=O)(=O)C
InChIInChI=1S/C27H29FO3S/c1-3-4-10-26(21-13-17-25(18-14-21)32(2,29)30)27(22-8-6-5-7-9-22)23-11-15-24(16-12-23)31-20-19-28/h5-9,11-18H,3-4,10,19-20H2,1-2H3/b27-26-
InChIKeyUAWFERYGESEGBH-RQZHXJHFSA-N
MW452.60 g/mol
LogP7.80
Rot. Bonds10

About 1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene

1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene (PubChem CID 49864411) has the molecular formula C27H29FO3S and a molecular weight of 452.60 g/mol. Its IUPAC name is 1-(2-fluoroethoxy)-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene.

Molecular Properties

Compound Name1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene
PubChem CID49864411
Molecular FormulaC27H29FO3S
Molecular Weight452.60 g/mol
Exact Mass452.18
IUPAC Name1-(2-fluoroethoxy)-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene
SMILESCCCC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCF)/C3=CC=C(C=C3)S(=O)(=O)C
InChIInChI=1S/C27H29FO3S/c1-3-4-10-26(21-13-17-25(18-14-21)32(2,29)30)27(22-8-6-5-7-9-22)23-11-15-24(16-12-23)31-20-19-28/h5-9,11-18H,3-4,10,19-20H2,1-2H3/b27-26-
InChIKeyUAWFERYGESEGBH-RQZHXJHFSA-N
XLogP7.80
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity674

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene?
The IUPAC name of 1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene (CID 49864411) is 1-(2-fluoroethoxy)-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene.
What is the SMILES notation for 1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene?
The canonical SMILES for 1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene is CCCC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCF)/C3=CC=C(C=C3)S(=O)(=O)C.
What is the InChIKey of 1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene?
The InChIKey is UAWFERYGESEGBH-RQZHXJHFSA-N. The full InChI is InChI=1S/C27H29FO3S/c1-3-4-10-26(21-13-17-25(18-14-21)32(2,29)30)27(22-8-6-5-7-9-22)23-11-15-24(16-12-23)31-20-19-28/h5-9,11-18H,3-4,10,19-20H2,1-2H3/b27-26-.
What are the key properties of 1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene?
1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene has a molecular weight of 452.60 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene is sourced from PubChem (CID 49864411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).