(3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C20H25FO6 — CID 141356487

IUPAC(3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCCOC(=O)C(C(=O)OC(C)(C)C)/C(=C/c1ccc(F)cc1)C(C)C(=O)O
InChIInChI=1S/C20H25FO6/c1-6-26-18(24)16(19(25)27-20(3,4)5)15(12(2)17(22)23)11-13-7-9-14(21)10-8-13/h7-12,16H,6H2,1-5H3,(H,22,23)/b15-11+
InChIKeyMHPDDHQMTBOGNG-RVDMUPIBSA-N
MW380.41 g/mol
LogP3.45
Rot. Bonds7

About (3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 141356487) has the molecular formula C20H25FO6 and a molecular weight of 380.41 g/mol. Its IUPAC name is (3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID141356487
Molecular FormulaC20H25FO6
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name(3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCCOC(=O)C(C(=O)OC(C)(C)C)/C(=C/c1ccc(F)cc1)C(C)C(=O)O
InChIInChI=1S/C20H25FO6/c1-6-26-18(24)16(19(25)27-20(3,4)5)15(12(2)17(22)23)11-13-7-9-14(21)10-8-13/h7-12,16H,6H2,1-5H3,(H,22,23)/b15-11+
InChIKeyMHPDDHQMTBOGNG-RVDMUPIBSA-N
XLogP3.45
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 141356487) is (3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CCOC(=O)C(C(=O)OC(C)(C)C)/C(=C/c1ccc(F)cc1)C(C)C(=O)O.
What is the InChIKey of (3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is MHPDDHQMTBOGNG-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H25FO6/c1-6-26-18(24)16(19(25)27-20(3,4)5)15(12(2)17(22)23)11-13-7-9-14(21)10-8-13/h7-12,16H,6H2,1-5H3,(H,22,23)/b15-11+.
What are the key properties of (3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 380.41 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 141356487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).