(3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one

C25H25Cl2NO2 — CID 91436730

IUPAC(3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one
SMILESO=C1C[C@H]2[C@@H]3CCCC[C@H]3[C@H](C=Cc3ccc(-c4cc(Cl)ccc4Cl)cn3)C[C@H]2O1
InChIInChI=1S/C25H25Cl2NO2/c26-17-7-10-23(27)21(12-17)16-6-9-18(28-14-16)8-5-15-11-24-22(13-25(29)30-24)20-4-2-1-3-19(15)20/h5-10,12,14-15,19-20,22,24H,1-4,11,13H2/t15-,19+,20-,22+,24-/m1/s1
InChIKeyAXAQEKVZQBSYCQ-YSTMTZMASA-N
MW442.39 g/mol
LogP6.83
Rot. Bonds3

About (3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one

(3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one (PubChem CID 91436730) has the molecular formula C25H25Cl2NO2 and a molecular weight of 442.39 g/mol. Its IUPAC name is (3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one
PubChem CID91436730
Molecular FormulaC25H25Cl2NO2
Molecular Weight442.39 g/mol
Exact Mass441.13
IUPAC Name(3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one
SMILESO=C1C[C@H]2[C@@H]3CCCC[C@H]3[C@H](C=Cc3ccc(-c4cc(Cl)ccc4Cl)cn3)C[C@H]2O1
InChIInChI=1S/C25H25Cl2NO2/c26-17-7-10-23(27)21(12-17)16-6-9-18(28-14-16)8-5-15-11-24-22(13-25(29)30-24)20-4-2-1-3-19(15)20/h5-10,12,14-15,19-20,22,24H,1-4,11,13H2/t15-,19+,20-,22+,24-/m1/s1
InChIKeyAXAQEKVZQBSYCQ-YSTMTZMASA-N
XLogP6.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one with MolForge

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Related Compounds

3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;5-(2,5-dichlorophenyl)-2-ethenylpyridine
CID 143653977
(1R,3aR,4aS,5R,8aR,9S,9aS)-9-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-fluoro-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 59975474
(3S,3aS,4S,4aR,9aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one
CID 148747411
(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 90788704
(3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 148567975
(4S)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 143261960
(3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 14333400
2-[3-chloro-5-(2,5-dichlorophenyl)-2-pyridinyl]acetic acid
CID 133088297
(4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one
CID 67708270
6-[(E)-2-(2,4-dichloro-6-cycloheptylphenyl)ethenyl]-4-hydroxyoxan-2-one
CID 14552120
[(3aS,4R,5S,6aS)-4-[(Z,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 129438129
2,5-bis(2,5-dichlorophenyl)pyridin-4-amine
CID 118806618

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one?
The IUPAC name of (3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one (CID 91436730) is (3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one.
What is the SMILES notation for (3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one?
The canonical SMILES for (3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one is O=C1C[C@H]2[C@@H]3CCCC[C@H]3[C@H](C=Cc3ccc(-c4cc(Cl)ccc4Cl)cn3)C[C@H]2O1.
What is the InChIKey of (3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one?
The InChIKey is AXAQEKVZQBSYCQ-YSTMTZMASA-N. The full InChI is InChI=1S/C25H25Cl2NO2/c26-17-7-10-23(27)21(12-17)16-6-9-18(28-14-16)8-5-15-11-24-22(13-25(29)30-24)20-4-2-1-3-19(15)20/h5-10,12,14-15,19-20,22,24H,1-4,11,13H2/t15-,19+,20-,22+,24-/m1/s1.
What are the key properties of (3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one?
(3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one has a molecular weight of 442.39 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one is sourced from PubChem (CID 91436730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).