1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate

C17H23FO4 — CID 91708924

IUPAC1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCC(C)C)C(=O)Oc1cccc(F)c1
InChIInChI=1S/C17H23FO4/c1-5-17(6-2,15(19)21-11-12(3)4)16(20)22-14-9-7-8-13(18)10-14/h7-10,12H,5-6,11H2,1-4H3
InChIKeyBTPJXFROOBGCLD-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.74
Rot. Bonds7

About 1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate

1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate (PubChem CID 91708924) has the molecular formula C17H23FO4 and a molecular weight of 310.37 g/mol. Its IUPAC name is 1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
PubChem CID91708924
Molecular FormulaC17H23FO4
Molecular Weight310.37 g/mol
Exact Mass310.16
IUPAC Name1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCC(C)C)C(=O)Oc1cccc(F)c1
InChIInChI=1S/C17H23FO4/c1-5-17(6-2,15(19)21-11-12(3)4)16(20)22-14-9-7-8-13(18)10-14/h7-10,12H,5-6,11H2,1-4H3
InChIKeyBTPJXFROOBGCLD-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(3-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705574
1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate
CID 91705810
2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91719768
1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate
CID 174386142
1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
CID 91712484
1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703244
1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate
CID 91708061
1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710099
1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate
CID 91693655
ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746
2-methylpropyl N-(3-fluorophenyl)carbamate
CID 15908281
N-(2-ethyl-2-hydroxybutyl)-2-(3-fluorophenoxy)propanamide
CID 65113929

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate (CID 91708924) is 1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate is CCC(CC)(C(=O)OCC(C)C)C(=O)Oc1cccc(F)c1.
What is the InChIKey of 1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
The InChIKey is BTPJXFROOBGCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO4/c1-5-17(6-2,15(19)21-11-12(3)4)16(20)22-14-9-7-8-13(18)10-14/h7-10,12H,5-6,11H2,1-4H3.
What are the key properties of 1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate has a molecular weight of 310.37 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91708924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).