6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

C21H21ClO3S — CID 10157135

IUPAC6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCOc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1Cl
InChIInChI=1S/C21H21ClO3S/c1-25-20-8-5-15(11-19(20)22)18-13-21(9-10-21)12-17(18)14-3-6-16(7-4-14)26(2,23)24/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyNATBBDVYNBNABG-UHFFFAOYSA-N
MW388.92 g/mol
LogP5.24
Rot. Bonds4

About 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (PubChem CID 10157135) has the molecular formula C21H21ClO3S and a molecular weight of 388.92 g/mol. Its IUPAC name is 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
PubChem CID10157135
Molecular FormulaC21H21ClO3S
Molecular Weight388.92 g/mol
Exact Mass388.09
IUPAC Name6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCOc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1Cl
InChIInChI=1S/C21H21ClO3S/c1-25-20-8-5-15(11-19(20)22)18-13-21(9-10-21)12-17(18)14-3-6-16(7-4-14)26(2,23)24/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyNATBBDVYNBNABG-UHFFFAOYSA-N
XLogP5.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.92
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The IUPAC name of 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (CID 10157135) is 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.
What is the SMILES notation for 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The canonical SMILES for 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The InChIKey is NATBBDVYNBNABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO3S/c1-25-20-8-5-15(11-19(20)22)18-13-21(9-10-21)12-17(18)14-3-6-16(7-4-14)26(2,23)24/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene has a molecular weight of 388.92 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is sourced from PubChem (CID 10157135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).