(Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal

C20H21FO4S — CID 21310366

IUPAC(Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal
SMILESCOC(C)(C)/C(=C(\C=O)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H21FO4S/c1-20(2,25-3)19(14-8-10-17(11-9-14)26(4,23)24)18(13-22)15-6-5-7-16(21)12-15/h5-13H,1-4H3/b19-18+
InChIKeyUZRYXAIDMCYZSG-VHEBQXMUSA-N
MW376.45 g/mol
LogP3.76
Rot. Bonds6

About (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal

(Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal (PubChem CID 21310366) has the molecular formula C20H21FO4S and a molecular weight of 376.45 g/mol. Its IUPAC name is (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal.

Molecular Properties

Compound Name(Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal
PubChem CID21310366
Molecular FormulaC20H21FO4S
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC Name(Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal
SMILESCOC(C)(C)/C(=C(\C=O)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H21FO4S/c1-20(2,25-3)19(14-8-10-17(11-9-14)26(4,23)24)18(13-22)15-6-5-7-16(21)12-15/h5-13H,1-4H3/b19-18+
InChIKeyUZRYXAIDMCYZSG-VHEBQXMUSA-N
XLogP3.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal?
The IUPAC name of (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal (CID 21310366) is (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal.
What is the SMILES notation for (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal?
The canonical SMILES for (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal is COC(C)(C)/C(=C(\C=O)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal?
The InChIKey is UZRYXAIDMCYZSG-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H21FO4S/c1-20(2,25-3)19(14-8-10-17(11-9-14)26(4,23)24)18(13-22)15-6-5-7-16(21)12-15/h5-13H,1-4H3/b19-18+.
What are the key properties of (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal?
(Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal has a molecular weight of 376.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal is sourced from PubChem (CID 21310366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).