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

C22H24O4S — CID 18934035

IUPAC6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCOc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1OC
InChIInChI=1S/C22H24O4S/c1-25-20-9-6-16(12-21(20)26-2)19-14-22(10-11-22)13-18(19)15-4-7-17(8-5-15)27(3,23)24/h4-9,12H,10-11,13-14H2,1-3H3
InChIKeyVKKXMVYNWYLUOV-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.59
Rot. Bonds5

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

6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (PubChem CID 18934035) has the molecular formula C22H24O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
PubChem CID18934035
Molecular FormulaC22H24O4S
Molecular Weight384.50 g/mol
Exact Mass384.14
IUPAC Name6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCOc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1OC
InChIInChI=1S/C22H24O4S/c1-25-20-9-6-16(12-21(20)26-2)19-14-22(10-11-22)13-18(19)15-4-7-17(8-5-15)27(3,23)24/h4-9,12H,10-11,13-14H2,1-3H3
InChIKeyVKKXMVYNWYLUOV-UHFFFAOYSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3,4-dimethoxyphenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18933991
5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933947
6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933968
N,N-dimethyl-4-[6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-5-yl]aniline
CID 67570933
dimethyl 3-(3-chloro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 11798881
6-(3-chloro-4-fluorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene;ethane
CID 142174476
7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene
CID 18933961
5-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 142958875
[4-[6-(4-methoxy-3-methylphenyl)spiro[2.4]hept-5-en-5-yl]phenyl]methanesulfonamide
CID 139746253
1-fluoro-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917666
6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene
CID 18933916
2-methoxy-4-(4-methylsulfonylphenyl)phenol
CID 53221054

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (CID 18934035) is 6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The InChIKey is VKKXMVYNWYLUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4S/c1-25-20-9-6-16(12-21(20)26-2)19-14-22(10-11-22)13-18(19)15-4-7-17(8-5-15)27(3,23)24/h4-9,12H,10-11,13-14H2,1-3H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene has a molecular weight of 384.50 g/mol, XLogP of 4.59, 5 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-methylsulfonylphenyl)spiro[2.4]hept-5-ene is sourced from PubChem (CID 18934035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).