3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;5-(2,5-dichlorophenyl)-2-ethenylpyridine

C25H27Cl2NO2 — CID 143653977

IUPAC3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;5-(2,5-dichlorophenyl)-2-ethenylpyridine
SMILESC=Cc1ccc(-c2cc(Cl)ccc2Cl)cn1.O=C1CC2CC3CCCCC3CC2O1
InChIInChI=1S/C13H9Cl2N.C12H18O2/c1-2-11-5-3-9(8-16-11)12-7-10(14)4-6-13(12)15;13-12-7-10-5-8-3-1-2-4-9(8)6-11(10)14-12/h2-8H,1H2;8-11H,1-7H2
InChIKeyDBIFLUWFOVUUDR-UHFFFAOYSA-N
MW444.40 g/mol
LogP7.22
Rot. Bonds2

About 3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;5-(2,5-dichlorophenyl)-2-ethenylpyridine

3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;5-(2,5-dichlorophenyl)-2-ethenylpyridine (PubChem CID 143653977) has the molecular formula C25H27Cl2NO2 and a molecular weight of 444.40 g/mol. Its IUPAC name is 3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;5-(2,5-dichlorophenyl)-2-ethenylpyridine.

Molecular Properties

Compound Name3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;5-(2,5-dichlorophenyl)-2-ethenylpyridine
PubChem CID143653977
Molecular FormulaC25H27Cl2NO2
Molecular Weight444.40 g/mol
Exact Mass443.14
IUPAC Name3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;5-(2,5-dichlorophenyl)-2-ethenylpyridine
SMILESC=Cc1ccc(-c2cc(Cl)ccc2Cl)cn1.O=C1CC2CC3CCCCC3CC2O1
InChIInChI=1S/C13H9Cl2N.C12H18O2/c1-2-11-5-3-9(8-16-11)12-7-10(14)4-6-13(12)15;13-12-7-10-5-8-3-1-2-4-9(8)6-11(10)14-12/h2-8H,1H2;8-11H,1-7H2
InChIKeyDBIFLUWFOVUUDR-UHFFFAOYSA-N
XLogP7.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;5-(2,5-dichlorophenyl)-2-ethenylpyridine with MolForge

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Related Compounds

(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
(3S,8aS)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;2-ethenyl-5-(4-fluorophenyl)pyridine;molecular hydrogen
CID 143653874
(9aR)-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one
CID 101268349
3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one
CID 12654980
(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
2-[3-chloro-5-(2,5-dichlorophenyl)-2-pyridinyl]acetic acid
CID 133088297
6-chloro-2-cyclopentyl-3,4-dihydro-2H-chromen-4-ol
CID 114714546
(4S,6S)-6-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxyoxan-2-one
CID 67708270
(4R)-6-chloro-2-cycloheptyl-3,4-dihydro-2H-chromen-4-ol
CID 104949265
N-[3-(2-chloro-5-ethenylphenyl)-1,6-naphthyridin-7-yl]cyclopropanecarboxamide
CID 123290807
5-(6-chloro-3-pyridinyl)-3-(2,5-dichlorophenyl)-1,2,4-oxadiazole
CID 97057991
1-[4-(2,5-dichlorophenyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 166398697

Frequently Asked Questions

What is the IUPAC name of 3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;5-(2,5-dichlorophenyl)-2-ethenylpyridine?
The IUPAC name of 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) is 3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;5-(2,5-dichlorophenyl)-2-ethenylpyridine.
What is the SMILES notation for 3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;5-(2,5-dichlorophenyl)-2-ethenylpyridine?
The canonical SMILES for 3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;5-(2,5-dichlorophenyl)-2-ethenylpyridine is C=Cc1ccc(-c2cc(Cl)ccc2Cl)cn1.O=C1CC2CC3CCCCC3CC2O1.
What is the InChIKey of 3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;5-(2,5-dichlorophenyl)-2-ethenylpyridine?
The InChIKey is DBIFLUWFOVUUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N.C12H18O2/c1-2-11-5-3-9(8-16-11)12-7-10(14)4-6-13(12)15;13-12-7-10-5-8-3-1-2-4-9(8)6-11(10)14-12/h2-8H,1H2;8-11H,1-7H2.
What are the key properties of 3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;5-(2,5-dichlorophenyl)-2-ethenylpyridine?
3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;5-(2,5-dichlorophenyl)-2-ethenylpyridine has a molecular weight of 444.40 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one;5-(2,5-dichlorophenyl)-2-ethenylpyridine is sourced from PubChem (CID 143653977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).