dimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate

C20H23FO4 — CID 11187072

IUPACdimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=C(C)C)c2ccc(F)cc2)C=CC[C@H]1C(=O)OC
InChIInChI=1S/C20H23FO4/c1-12(2)17(13-8-10-14(21)11-9-13)15-6-5-7-16(19(22)24-3)18(15)20(23)25-4/h5-6,8-11,15-16,18H,7H2,1-4H3/t15-,16-,18-/m1/s1
InChIKeyLWYPZXAGGIYBQB-JFIYKMOQSA-N
MW346.40 g/mol
LogP3.77
Rot. Bonds4

About dimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate

dimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 11187072) has the molecular formula C20H23FO4 and a molecular weight of 346.40 g/mol. Its IUPAC name is dimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate
PubChem CID11187072
Molecular FormulaC20H23FO4
Molecular Weight346.40 g/mol
Exact Mass346.16
IUPAC Namedimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=C(C)C)c2ccc(F)cc2)C=CC[C@H]1C(=O)OC
InChIInChI=1S/C20H23FO4/c1-12(2)17(13-8-10-14(21)11-9-13)15-6-5-7-16(19(22)24-3)18(15)20(23)25-4/h5-6,8-11,15-16,18H,7H2,1-4H3/t15-,16-,18-/m1/s1
InChIKeyLWYPZXAGGIYBQB-JFIYKMOQSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate 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 dimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate (CID 11187072) is dimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@@H]1[C@@H](C(=C(C)C)c2ccc(F)cc2)C=CC[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is LWYPZXAGGIYBQB-JFIYKMOQSA-N. The full InChI is InChI=1S/C20H23FO4/c1-12(2)17(13-8-10-14(21)11-9-13)15-6-5-7-16(19(22)24-3)18(15)20(23)25-4/h5-6,8-11,15-16,18H,7H2,1-4H3/t15-,16-,18-/m1/s1.
What are the key properties of dimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate?
dimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 346.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3S)-3-[1-(4-fluorophenyl)-2-methylprop-1-enyl]cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 11187072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).