1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate

C22H29FO6 — CID 59326554

IUPAC1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(C)/C(=C\c1ccc(F)cc1)C(C(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29FO6/c1-7-27-19(24)14(3)17(13-15-9-11-16(23)12-10-15)18(20(25)28-8-2)21(26)29-22(4,5)6/h9-14,18H,7-8H2,1-6H3/b17-13+
InChIKeyTXVGTJKATIPGFJ-GHRIWEEISA-N
MW408.47 g/mol
LogP3.93
Rot. Bonds8

About 1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate

1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate (PubChem CID 59326554) has the molecular formula C22H29FO6 and a molecular weight of 408.47 g/mol. Its IUPAC name is 1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate
PubChem CID59326554
Molecular FormulaC22H29FO6
Molecular Weight408.47 g/mol
Exact Mass408.19
IUPAC Name1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(C)/C(=C\c1ccc(F)cc1)C(C(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29FO6/c1-7-27-19(24)14(3)17(13-15-9-11-16(23)12-10-15)18(20(25)28-8-2)21(26)29-22(4,5)6/h9-14,18H,7-8H2,1-6H3/b17-13+
InChIKeyTXVGTJKATIPGFJ-GHRIWEEISA-N
XLogP3.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E)-4-ethoxycarbonyl-3-[(4-fluorophenyl)methylidene]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 141356487
3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate
CID 70600164
tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539
ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate
CID 73413130
tert-butyl (2Z)-4-(2-ethoxy-2-oxoacetyl)-2-[(4-fluorophenyl)methylidene]-3-oxopiperidine-1-carboxylate
CID 59004194
ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate
CID 67507786
5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate
CID 10924948
tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate
CID 151116250
tert-butyl (3E)-5-(2-ethoxy-2-oxoacetyl)-3-[(4-fluorophenyl)methylidene]-4-oxoazepane-1-carboxylate
CID 59006400
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl 2-fluoro-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 79366999

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate (CID 59326554) is 1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate is CCOC(=O)C(C)/C(=C\c1ccc(F)cc1)C(C(=O)OCC)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate?
The InChIKey is TXVGTJKATIPGFJ-GHRIWEEISA-N. The full InChI is InChI=1S/C22H29FO6/c1-7-27-19(24)14(3)17(13-15-9-11-16(23)12-10-15)18(20(25)28-8-2)21(26)29-22(4,5)6/h9-14,18H,7-8H2,1-6H3/b17-13+.
What are the key properties of 1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate?
1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate has a molecular weight of 408.47 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 1-O,3-O-diethyl (2E)-2-[(4-fluorophenyl)methylidene]butane-1,1,3-tricarboxylate is sourced from PubChem (CID 59326554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).