methyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate

C20H27FO4 — CID 170051936

IUPACmethyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate
SMILESCOC(=O)C1(C)C(=O)C(C)C(C)C(C)OC1CCc1ccc(F)cc1
InChIInChI=1S/C20H27FO4/c1-12-13(2)18(22)20(4,19(23)24-5)17(25-14(12)3)11-8-15-6-9-16(21)10-7-15/h6-7,9-10,12-14,17H,8,11H2,1-5H3
InChIKeyQRLOLQDNGBGZPI-UHFFFAOYSA-N
MW350.43 g/mol
LogP3.57
Rot. Bonds4

About methyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate

methyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate (PubChem CID 170051936) has the molecular formula C20H27FO4 and a molecular weight of 350.43 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate
PubChem CID170051936
Molecular FormulaC20H27FO4
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Namemethyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate
SMILESCOC(=O)C1(C)C(=O)C(C)C(C)C(C)OC1CCc1ccc(F)cc1
InChIInChI=1S/C20H27FO4/c1-12-13(2)18(22)20(4,19(23)24-5)17(25-14(12)3)11-8-15-6-9-16(21)10-7-15/h6-7,9-10,12-14,17H,8,11H2,1-5H3
InChIKeyQRLOLQDNGBGZPI-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate (CID 170051936) is methyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate is COC(=O)C1(C)C(=O)C(C)C(C)C(C)OC1CCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate?
The InChIKey is QRLOLQDNGBGZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FO4/c1-12-13(2)18(22)20(4,19(23)24-5)17(25-14(12)3)11-8-15-6-9-16(21)10-7-15/h6-7,9-10,12-14,17H,8,11H2,1-5H3.
What are the key properties of methyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate?
methyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate has a molecular weight of 350.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate is sourced from PubChem (CID 170051936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).