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

C25H28ClNO2 — CID 59110442

IUPAC(3R,3aS,4S,5R,6S,7aR)-4-[(E)-2-[5-(3-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(-c3cccc(Cl)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C25H28ClNO2/c1-4-21-15(2)12-23-24(16(3)29-25(23)28)22(21)11-10-20-9-8-18(14-27-20)17-6-5-7-19(26)13-17/h5-11,13-16,21-24H,4,12H2,1-3H3/b11-10+/t15-,16+,21+,22-,23+,24-/m0/s1
InChIKeyHRVDHHRXEWCDQX-CTEHMNNRSA-N
MW409.96 g/mol
LogP6.28
Rot. Bonds4

About (3R,3aS,4S,5R,6S,7aR)-4-[(E)-2-[5-(3-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-(3-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 59110442) 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-(3-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-(3-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID59110442
Molecular FormulaC25H28ClNO2
Molecular Weight409.96 g/mol
Exact Mass409.18
IUPAC Name(3R,3aS,4S,5R,6S,7aR)-4-[(E)-2-[5-(3-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(-c3cccc(Cl)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C25H28ClNO2/c1-4-21-15(2)12-23-24(16(3)29-25(23)28)22(21)11-10-20-9-8-18(14-27-20)17-6-5-7-19(26)13-17/h5-11,13-16,21-24H,4,12H2,1-3H3/b11-10+/t15-,16+,21+,22-,23+,24-/m0/s1
InChIKeyHRVDHHRXEWCDQX-CTEHMNNRSA-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-(3-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-(3-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-(3-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 59110442) is (3R,3aS,4S,5R,6S,7aR)-4-[(E)-2-[5-(3-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-(3-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-(3-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(-c3cccc(Cl)c3)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-(3-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is HRVDHHRXEWCDQX-CTEHMNNRSA-N. The full InChI is InChI=1S/C25H28ClNO2/c1-4-21-15(2)12-23-24(16(3)29-25(23)28)22(21)11-10-20-9-8-18(14-27-20)17-6-5-7-19(26)13-17/h5-11,13-16,21-24H,4,12H2,1-3H3/b11-10+/t15-,16+,21+,22-,23+,24-/m0/s1.
What are the key properties of (3R,3aS,4S,5R,6S,7aR)-4-[(E)-2-[5-(3-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-(3-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-(3-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 59110442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).