4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

C25H28ClNO2 — CID 20782550

IUPAC4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCCC1C(C)CC2C(=O)OC(C)C2C1/C=C/c1ccc(-c2ccccc2Cl)cn1
InChIInChI=1S/C25H28ClNO2/c1-4-19-15(2)13-22-24(16(3)29-25(22)28)21(19)12-11-18-10-9-17(14-27-18)20-7-5-6-8-23(20)26/h5-12,14-16,19,21-22,24H,4,13H2,1-3H3/b12-11+
InChIKeyRMCFJOVRINBNGZ-VAWYXSNFSA-N
MW409.96 g/mol
LogP6.28
Rot. Bonds4

About 4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 20782550) has the molecular formula C25H28ClNO2 and a molecular weight of 409.96 g/mol. Its IUPAC name is 4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID20782550
Molecular FormulaC25H28ClNO2
Molecular Weight409.96 g/mol
Exact Mass409.18
IUPAC Name4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCCC1C(C)CC2C(=O)OC(C)C2C1/C=C/c1ccc(-c2ccccc2Cl)cn1
InChIInChI=1S/C25H28ClNO2/c1-4-19-15(2)13-22-24(16(3)29-25(22)28)21(19)12-11-18-10-9-17(14-27-18)20-7-5-6-8-23(20)26/h5-12,14-16,19,21-22,24H,4,13H2,1-3H3/b12-11+
InChIKeyRMCFJOVRINBNGZ-VAWYXSNFSA-N
XLogP6.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of 4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 20782550) is 4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is CCC1C(C)CC2C(=O)OC(C)C2C1/C=C/c1ccc(-c2ccccc2Cl)cn1.
What is the InChIKey of 4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is RMCFJOVRINBNGZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H28ClNO2/c1-4-19-15(2)13-22-24(16(3)29-25(22)28)21(19)12-11-18-10-9-17(14-27-18)20-7-5-6-8-23(20)26/h5-12,14-16,19,21-22,24H,4,13H2,1-3H3/b12-11+.
What are the key properties of 4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 409.96 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 20782550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).