4-(3-chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid

C20H18ClFO6S — CID 54573685

IUPAC4-(3-chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
SMILESCCOC(=O)C(CC(=O)O)=C(c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H18ClFO6S/c1-3-28-20(25)15(11-18(23)24)19(13-6-9-17(22)16(21)10-13)12-4-7-14(8-5-12)29(2,26)27/h4-10H,3,11H2,1-2H3,(H,23,24)
InChIKeyZZBQUHOYNPDJFQ-UHFFFAOYSA-N
MW440.88 g/mol
LogP3.72
Rot. Bonds7

About 4-(3-chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid

4-(3-chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid (PubChem CID 54573685) has the molecular formula C20H18ClFO6S and a molecular weight of 440.88 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
PubChem CID54573685
Molecular FormulaC20H18ClFO6S
Molecular Weight440.88 g/mol
Exact Mass440.05
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
SMILESCCOC(=O)C(CC(=O)O)=C(c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H18ClFO6S/c1-3-28-20(25)15(11-18(23)24)19(13-6-9-17(22)16(21)10-13)12-4-7-14(8-5-12)29(2,26)27/h4-10H,3,11H2,1-2H3,(H,23,24)
InChIKeyZZBQUHOYNPDJFQ-UHFFFAOYSA-N
XLogP3.72
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid (CID 54573685) is 4-(3-chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid is CCOC(=O)C(CC(=O)O)=C(c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid?
The InChIKey is ZZBQUHOYNPDJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFO6S/c1-3-28-20(25)15(11-18(23)24)19(13-6-9-17(22)16(21)10-13)12-4-7-14(8-5-12)29(2,26)27/h4-10H,3,11H2,1-2H3,(H,23,24).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid?
4-(3-chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid has a molecular weight of 440.88 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid is sourced from PubChem (CID 54573685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).