methyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate

C21H25FO2 — CID 163626020

IUPACmethyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate
SMILESCOC(=O)C1C(C(C)C)=C2CC2C(C)=C(C)C1c1ccc(F)cc1
InChIInChI=1S/C21H25FO2/c1-11(2)18-17-10-16(17)12(3)13(4)19(20(18)21(23)24-5)14-6-8-15(22)9-7-14/h6-9,11,16,19-20H,10H2,1-5H3
InChIKeyHSBLYEMHZRQHLP-UHFFFAOYSA-N
MW328.43 g/mol
LogP5.02
Rot. Bonds3

About methyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate

methyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate (PubChem CID 163626020) has the molecular formula C21H25FO2 and a molecular weight of 328.43 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate
PubChem CID163626020
Molecular FormulaC21H25FO2
Molecular Weight328.43 g/mol
Exact Mass328.18
IUPAC Namemethyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate
SMILESCOC(=O)C1C(C(C)C)=C2CC2C(C)=C(C)C1c1ccc(F)cc1
InChIInChI=1S/C21H25FO2/c1-11(2)18-17-10-16(17)12(3)13(4)19(20(18)21(23)24-5)14-6-8-15(22)9-7-14/h6-9,11,16,19-20H,10H2,1-5H3
InChIKeyHSBLYEMHZRQHLP-UHFFFAOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate with MolForge

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Related Compounds

dimethyl 4-(4-fluorophenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 3618620
methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate
CID 77212993
methyl (4S,7S)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960024
methyl (4R,7S)-4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6971706
dimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 981497
methyl (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 139078700
methyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 6938952
dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 75662854
methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate
CID 6948295
propan-2-yl 2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
CID 5170925
methyl (4R,5S)-5-(4-fluorophenyl)-2-methoxy-2-methyl-1,3-dioxolane-4-carboxylate
CID 15276470
methyl (3S,4R)-4-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate
CID 134956842

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate (CID 163626020) is methyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate is COC(=O)C1C(C(C)C)=C2CC2C(C)=C(C)C1c1ccc(F)cc1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate?
The InChIKey is HSBLYEMHZRQHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO2/c1-11(2)18-17-10-16(17)12(3)13(4)19(20(18)21(23)24-5)14-6-8-15(22)9-7-14/h6-9,11,16,19-20H,10H2,1-5H3.
What are the key properties of methyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate?
methyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate has a molecular weight of 328.43 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-5,6-dimethyl-2-propan-2-ylbicyclo[5.1.0]octa-1,5-diene-3-carboxylate is sourced from PubChem (CID 163626020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).