(3R,3aS,4S,5R,6S,7aR)-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 59110475

IUPAC(3R,3aS,4S,5R,6S,7aR)-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
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3Cl)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
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+/t15-,16+,19+,21-,22+,24-/m0/s1
InChIKeyRMCFJOVRINBNGZ-AUIGWNKOSA-N
MW409.96 g/mol
LogP6.28
Rot. Bonds4

About (3R,3aS,4S,5R,6S,7aR)-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

(3R,3aS,4S,5R,6S,7aR)-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 59110475) has the molecular formula C25H28ClNO2 and a molecular weight of 409.96 g/mol. Its IUPAC name is (3R,3aS,4S,5R,6S,7aR)-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 Name(3R,3aS,4S,5R,6S,7aR)-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 CID59110475
Molecular FormulaC25H28ClNO2
Molecular Weight409.96 g/mol
Exact Mass409.18
IUPAC Name(3R,3aS,4S,5R,6S,7aR)-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
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3Cl)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
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+/t15-,16+,19+,21-,22+,24-/m0/s1
InChIKeyRMCFJOVRINBNGZ-AUIGWNKOSA-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 (3R,3aS,4S,5R,6S,7aR)-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 (3R,3aS,4S,5R,6S,7aR)-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 (3R,3aS,4S,5R,6S,7aR)-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 59110475) is (3R,3aS,4S,5R,6S,7aR)-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 (3R,3aS,4S,5R,6S,7aR)-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 (3R,3aS,4S,5R,6S,7aR)-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 CC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3Cl)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C.
What is the InChIKey of (3R,3aS,4S,5R,6S,7aR)-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-AUIGWNKOSA-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+/t15-,16+,19+,21-,22+,24-/m0/s1.
What are the key properties of (3R,3aS,4S,5R,6S,7aR)-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?
(3R,3aS,4S,5R,6S,7aR)-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 (3R,3aS,4S,5R,6S,7aR)-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 59110475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).