4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

C21H19Cl3O2 — CID 71176141

IUPAC4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCC1OC(=O)C2CCC(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C12
InChIInChI=1S/C21H19Cl3O2/c1-11-19-17(21(25)26-11)9-8-16(15-7-6-14(23)10-18(15)24)20(19)12-2-4-13(22)5-3-12/h2-7,10-11,16-17,19-20H,8-9H2,1H3
InChIKeyHXDDJHOMKMSRSL-UHFFFAOYSA-N
MW409.74 g/mol
LogP6.49
Rot. Bonds2

About 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 71176141) has the molecular formula C21H19Cl3O2 and a molecular weight of 409.74 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID71176141
Molecular FormulaC21H19Cl3O2
Molecular Weight409.74 g/mol
Exact Mass408.05
IUPAC Name4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCC1OC(=O)C2CCC(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C12
InChIInChI=1S/C21H19Cl3O2/c1-11-19-17(21(25)26-11)9-8-16(15-7-6-14(23)10-18(15)24)20(19)12-2-4-13(22)5-3-12/h2-7,10-11,16-17,19-20H,8-9H2,1H3
InChIKeyHXDDJHOMKMSRSL-UHFFFAOYSA-N
XLogP6.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.74
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 71176141) is 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is CC1OC(=O)C2CCC(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C12.
What is the InChIKey of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is HXDDJHOMKMSRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3O2/c1-11-19-17(21(25)26-11)9-8-16(15-7-6-14(23)10-18(15)24)20(19)12-2-4-13(22)5-3-12/h2-7,10-11,16-17,19-20H,8-9H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 409.74 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 71176141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).