1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate

C20H21FO4 — CID 175191951

IUPAC1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CC)C(=O)Oc1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C20H21FO4/c1-4-20(3,18(22)24-5-2)19(23)25-17-12-11-15(13-16(17)21)14-9-7-6-8-10-14/h6-13H,4-5H2,1-3H3
InChIKeyKAKZQEOPMNQTIU-UHFFFAOYSA-N
MW344.38 g/mol
LogP4.38
Rot. Bonds6

About 1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate

1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate (PubChem CID 175191951) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate
PubChem CID175191951
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CC)C(=O)Oc1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C20H21FO4/c1-4-20(3,18(22)24-5-2)19(23)25-17-12-11-15(13-16(17)21)14-9-7-6-8-10-14/h6-13H,4-5H2,1-3H3
InChIKeyKAKZQEOPMNQTIU-UHFFFAOYSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate (CID 175191951) is 1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate is CCOC(=O)C(C)(CC)C(=O)Oc1ccc(-c2ccccc2)cc1F.
What is the InChIKey of 1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate?
The InChIKey is KAKZQEOPMNQTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO4/c1-4-20(3,18(22)24-5-2)19(23)25-17-12-11-15(13-16(17)21)14-9-7-6-8-10-14/h6-13H,4-5H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate?
1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate has a molecular weight of 344.38 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate is sourced from PubChem (CID 175191951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).