6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

C22H25ClO3S — CID 142920510

IUPAC6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESC=C(Cl)/C(=C\C=C(/C)C1=C(c2ccc(S(C)(=O)=O)cc2)CC2(CC2)C1)OC
InChIInChI=1S/C22H25ClO3S/c1-15(5-10-21(26-3)16(2)23)19-13-22(11-12-22)14-20(19)17-6-8-18(9-7-17)27(4,24)25/h5-10H,2,11-14H2,1,3-4H3/b15-5+,21-10+
InChIKeyQYOHUQDUBMPLHI-JYFQJBEFSA-N
MW404.96 g/mol
LogP5.65
Rot. Bonds6

About 6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (PubChem CID 142920510) has the molecular formula C22H25ClO3S and a molecular weight of 404.96 g/mol. Its IUPAC name is 6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
PubChem CID142920510
Molecular FormulaC22H25ClO3S
Molecular Weight404.96 g/mol
Exact Mass404.12
IUPAC Name6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESC=C(Cl)/C(=C\C=C(/C)C1=C(c2ccc(S(C)(=O)=O)cc2)CC2(CC2)C1)OC
InChIInChI=1S/C22H25ClO3S/c1-15(5-10-21(26-3)16(2)23)19-13-22(11-12-22)14-20(19)17-6-8-18(9-7-17)27(4,24)25/h5-10H,2,11-14H2,1,3-4H3/b15-5+,21-10+
InChIKeyQYOHUQDUBMPLHI-JYFQJBEFSA-N
XLogP5.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.96
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The IUPAC name of 6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (CID 142920510) is 6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.
What is the SMILES notation for 6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The canonical SMILES for 6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is C=C(Cl)/C(=C\C=C(/C)C1=C(c2ccc(S(C)(=O)=O)cc2)CC2(CC2)C1)OC.
What is the InChIKey of 6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The InChIKey is QYOHUQDUBMPLHI-JYFQJBEFSA-N. The full InChI is InChI=1S/C22H25ClO3S/c1-15(5-10-21(26-3)16(2)23)19-13-22(11-12-22)14-20(19)17-6-8-18(9-7-17)27(4,24)25/h5-10H,2,11-14H2,1,3-4H3/b15-5+,21-10+.
What are the key properties of 6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene has a molecular weight of 404.96 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E,4E)-6-chloro-5-methoxyhepta-2,4,6-trien-2-yl]-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is sourced from PubChem (CID 142920510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).