4-O-methyl 1-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidenebutanedioate

C17H17F3O4 — CID 167462543

IUPAC4-O-methyl 1-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC)C(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C17H17F3O4/c1-11(10-14(21)23-2)15(22)24-16(8-3-9-16)12-4-6-13(7-5-12)17(18,19)20/h4-7H,1,3,8-10H2,2H3
InChIKeyJDQGTGKLAOJRCY-UHFFFAOYSA-N
MW342.31 g/mol
LogP3.75
Rot. Bonds5

About 4-O-methyl 1-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidenebutanedioate

4-O-methyl 1-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidenebutanedioate (PubChem CID 167462543) has the molecular formula C17H17F3O4 and a molecular weight of 342.31 g/mol. Its IUPAC name is 4-O-methyl 1-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-methyl 1-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidenebutanedioate
PubChem CID167462543
Molecular FormulaC17H17F3O4
Molecular Weight342.31 g/mol
Exact Mass342.11
IUPAC Name4-O-methyl 1-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC)C(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C17H17F3O4/c1-11(10-14(21)23-2)15(22)24-16(8-3-9-16)12-4-6-13(7-5-12)17(18,19)20/h4-7H,1,3,8-10H2,2H3
InChIKeyJDQGTGKLAOJRCY-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-methyl 1-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidenebutanedioate (CID 167462543) is 4-O-methyl 1-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-methyl 1-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-methyl 1-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidenebutanedioate is C=C(CC(=O)OC)C(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1.
What is the InChIKey of 4-O-methyl 1-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidenebutanedioate?
The InChIKey is JDQGTGKLAOJRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O4/c1-11(10-14(21)23-2)15(22)24-16(8-3-9-16)12-4-6-13(7-5-12)17(18,19)20/h4-7H,1,3,8-10H2,2H3.
What are the key properties of 4-O-methyl 1-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidenebutanedioate?
4-O-methyl 1-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidenebutanedioate has a molecular weight of 342.31 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidenebutanedioate is sourced from PubChem (CID 167462543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).