methyl (7S)-7-(2-fluorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate

C24H22F2O3 — CID 134952857

IUPACmethyl (7S)-7-(2-fluorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(OC)CCC(/C=C/c2ccccc2F)=C[C@@H]1c1ccccc1F
InChIInChI=1S/C24H22F2O3/c1-28-22-14-12-16(11-13-17-7-3-5-9-20(17)25)15-19(23(22)24(27)29-2)18-8-4-6-10-21(18)26/h3-11,13,15,19H,12,14H2,1-2H3/b13-11+/t19-/m1/s1
InChIKeyLLCHNPNSGOVQBD-XSSIKURBSA-N
MW396.43 g/mol
LogP5.56
Rot. Bonds5

About methyl (7S)-7-(2-fluorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate

methyl (7S)-7-(2-fluorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate (PubChem CID 134952857) has the molecular formula C24H22F2O3 and a molecular weight of 396.43 g/mol. Its IUPAC name is methyl (7S)-7-(2-fluorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-7-(2-fluorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate
PubChem CID134952857
Molecular FormulaC24H22F2O3
Molecular Weight396.43 g/mol
Exact Mass396.15
IUPAC Namemethyl (7S)-7-(2-fluorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(OC)CCC(/C=C/c2ccccc2F)=C[C@@H]1c1ccccc1F
InChIInChI=1S/C24H22F2O3/c1-28-22-14-12-16(11-13-17-7-3-5-9-20(17)25)15-19(23(22)24(27)29-2)18-8-4-6-10-21(18)26/h3-11,13,15,19H,12,14H2,1-2H3/b13-11+/t19-/m1/s1
InChIKeyLLCHNPNSGOVQBD-XSSIKURBSA-N
XLogP5.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-(2-fluorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate?
The IUPAC name of methyl (7S)-7-(2-fluorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate (CID 134952857) is methyl (7S)-7-(2-fluorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl (7S)-7-(2-fluorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate?
The canonical SMILES for methyl (7S)-7-(2-fluorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate is COC(=O)C1=C(OC)CCC(/C=C/c2ccccc2F)=C[C@@H]1c1ccccc1F.
What is the InChIKey of methyl (7S)-7-(2-fluorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate?
The InChIKey is LLCHNPNSGOVQBD-XSSIKURBSA-N. The full InChI is InChI=1S/C24H22F2O3/c1-28-22-14-12-16(11-13-17-7-3-5-9-20(17)25)15-19(23(22)24(27)29-2)18-8-4-6-10-21(18)26/h3-11,13,15,19H,12,14H2,1-2H3/b13-11+/t19-/m1/s1.
What are the key properties of methyl (7S)-7-(2-fluorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate?
methyl (7S)-7-(2-fluorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate has a molecular weight of 396.43 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-(2-fluorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 134952857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).