6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene

C22H23FO4S — CID 18933991

IUPAC6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
SMILESCOc1ccc(C2=C(c3ccc(S(=O)(=O)CF)cc3)CC3(CC3)C2)cc1OC
InChIInChI=1S/C22H23FO4S/c1-26-20-8-5-16(11-21(20)27-2)19-13-22(9-10-22)12-18(19)15-3-6-17(7-4-15)28(24,25)14-23/h3-8,11H,9-10,12-14H2,1-2H3
InChIKeyRTDVHXIFYXFTTI-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.89
Rot. Bonds6

About 6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene

6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene (PubChem CID 18933991) has the molecular formula C22H23FO4S and a molecular weight of 402.49 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
PubChem CID18933991
Molecular FormulaC22H23FO4S
Molecular Weight402.49 g/mol
Exact Mass402.13
IUPAC Name6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
SMILESCOc1ccc(C2=C(c3ccc(S(=O)(=O)CF)cc3)CC3(CC3)C2)cc1OC
InChIInChI=1S/C22H23FO4S/c1-26-20-8-5-16(11-21(20)27-2)19-13-22(9-10-22)12-18(19)15-3-6-17(7-4-15)28(24,25)14-23/h3-8,11H,9-10,12-14H2,1-2H3
InChIKeyRTDVHXIFYXFTTI-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18934035
[4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide
CID 139746253
5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933947
6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane
CID 142174476
6-(4-bromo-3-methylphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18934042
dimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 11798881
4-[6-(4-chloro-3-fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 18934050
N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline
CID 67570933
5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,4,5-trifluoro-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene
CID 67571155
1-fluoro-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917666
5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 142958875
4-[6-[4-chloro-3-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 18933850

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene (CID 18933991) is 6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene is COc1ccc(C2=C(c3ccc(S(=O)(=O)CF)cc3)CC3(CC3)C2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
The InChIKey is RTDVHXIFYXFTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO4S/c1-26-20-8-5-16(11-21(20)27-2)19-13-22(9-10-22)12-18(19)15-3-6-17(7-4-15)28(24,25)14-23/h3-8,11H,9-10,12-14H2,1-2H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene has a molecular weight of 402.49 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene is sourced from PubChem (CID 18933991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).