dimethyl (3R,4S)-4-fluoro-5-methylidene-3-phenylcyclohexene-1,2-dicarboxylate

C17H17FO4 — CID 24753146

IUPACdimethyl (3R,4S)-4-fluoro-5-methylidene-3-phenylcyclohexene-1,2-dicarboxylate
SMILESC=C1CC(C(=O)OC)=C(C(=O)OC)[C@@H](c2ccccc2)[C@@H]1F
InChIInChI=1S/C17H17FO4/c1-10-9-12(16(19)21-2)14(17(20)22-3)13(15(10)18)11-7-5-4-6-8-11/h4-8,13,15H,1,9H2,2-3H3/t13-,15-/m1/s1
InChIKeyFRBUVXFTOSVRLT-UKRRQHHQSA-N
MW304.32 g/mol
LogP2.71
Rot. Bonds3

About dimethyl (3R,4S)-4-fluoro-5-methylidene-3-phenylcyclohexene-1,2-dicarboxylate

dimethyl (3R,4S)-4-fluoro-5-methylidene-3-phenylcyclohexene-1,2-dicarboxylate (PubChem CID 24753146) has the molecular formula C17H17FO4 and a molecular weight of 304.32 g/mol. Its IUPAC name is dimethyl (3R,4S)-4-fluoro-5-methylidene-3-phenylcyclohexene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4S)-4-fluoro-5-methylidene-3-phenylcyclohexene-1,2-dicarboxylate
PubChem CID24753146
Molecular FormulaC17H17FO4
Molecular Weight304.32 g/mol
Exact Mass304.11
IUPAC Namedimethyl (3R,4S)-4-fluoro-5-methylidene-3-phenylcyclohexene-1,2-dicarboxylate
SMILESC=C1CC(C(=O)OC)=C(C(=O)OC)[C@@H](c2ccccc2)[C@@H]1F
InChIInChI=1S/C17H17FO4/c1-10-9-12(16(19)21-2)14(17(20)22-3)13(15(10)18)11-7-5-4-6-8-11/h4-8,13,15H,1,9H2,2-3H3/t13-,15-/m1/s1
InChIKeyFRBUVXFTOSVRLT-UKRRQHHQSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4S)-4-fluoro-5-methylidene-3-phenylcyclohexene-1,2-dicarboxylate?
The IUPAC name of dimethyl (3R,4S)-4-fluoro-5-methylidene-3-phenylcyclohexene-1,2-dicarboxylate (CID 24753146) is dimethyl (3R,4S)-4-fluoro-5-methylidene-3-phenylcyclohexene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4S)-4-fluoro-5-methylidene-3-phenylcyclohexene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (3R,4S)-4-fluoro-5-methylidene-3-phenylcyclohexene-1,2-dicarboxylate is C=C1CC(C(=O)OC)=C(C(=O)OC)[C@@H](c2ccccc2)[C@@H]1F.
What is the InChIKey of dimethyl (3R,4S)-4-fluoro-5-methylidene-3-phenylcyclohexene-1,2-dicarboxylate?
The InChIKey is FRBUVXFTOSVRLT-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H17FO4/c1-10-9-12(16(19)21-2)14(17(20)22-3)13(15(10)18)11-7-5-4-6-8-11/h4-8,13,15H,1,9H2,2-3H3/t13-,15-/m1/s1.
What are the key properties of dimethyl (3R,4S)-4-fluoro-5-methylidene-3-phenylcyclohexene-1,2-dicarboxylate?
dimethyl (3R,4S)-4-fluoro-5-methylidene-3-phenylcyclohexene-1,2-dicarboxylate has a molecular weight of 304.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4S)-4-fluoro-5-methylidene-3-phenylcyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 24753146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).