(2,4-dichlorophenyl)-[6-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-3-methyl-1-benzofuran-2-yl]methanone

C27H26Cl2N2O2 — CID 59788890

IUPAC(2,4-dichlorophenyl)-[6-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-3-methyl-1-benzofuran-2-yl]methanone
SMILESCc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(CNCCN(C)C)c3)ccc12
InChIInChI=1S/C27H26Cl2N2O2/c1-17-22-9-7-20(19-6-4-5-18(13-19)16-30-11-12-31(2)3)14-25(22)33-27(17)26(32)23-10-8-21(28)15-24(23)29/h4-10,13-15,30H,11-12,16H2,1-3H3
InChIKeyFIJKZQOWDCEQBX-UHFFFAOYSA-N
MW481.42 g/mol
LogP6.60
Rot. Bonds8

About (2,4-dichlorophenyl)-[6-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-3-methyl-1-benzofuran-2-yl]methanone

(2,4-dichlorophenyl)-[6-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-3-methyl-1-benzofuran-2-yl]methanone (PubChem CID 59788890) has the molecular formula C27H26Cl2N2O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[6-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-3-methyl-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[6-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-3-methyl-1-benzofuran-2-yl]methanone
PubChem CID59788890
Molecular FormulaC27H26Cl2N2O2
Molecular Weight481.42 g/mol
Exact Mass480.14
IUPAC Name(2,4-dichlorophenyl)-[6-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-3-methyl-1-benzofuran-2-yl]methanone
SMILESCc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(CNCCN(C)C)c3)ccc12
InChIInChI=1S/C27H26Cl2N2O2/c1-17-22-9-7-20(19-6-4-5-18(13-19)16-30-11-12-31(2)3)14-25(22)33-27(17)26(32)23-10-8-21(28)15-24(23)29/h4-10,13-15,30H,11-12,16H2,1-3H3
InChIKeyFIJKZQOWDCEQBX-UHFFFAOYSA-N
XLogP6.60
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[6-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-3-methyl-1-benzofuran-2-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[6-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-3-methyl-1-benzofuran-2-yl]methanone (CID 59788890) is (2,4-dichlorophenyl)-[6-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-3-methyl-1-benzofuran-2-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[6-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-3-methyl-1-benzofuran-2-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[6-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-3-methyl-1-benzofuran-2-yl]methanone is Cc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(CNCCN(C)C)c3)ccc12.
What is the InChIKey of (2,4-dichlorophenyl)-[6-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-3-methyl-1-benzofuran-2-yl]methanone?
The InChIKey is FIJKZQOWDCEQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O2/c1-17-22-9-7-20(19-6-4-5-18(13-19)16-30-11-12-31(2)3)14-25(22)33-27(17)26(32)23-10-8-21(28)15-24(23)29/h4-10,13-15,30H,11-12,16H2,1-3H3.
What are the key properties of (2,4-dichlorophenyl)-[6-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-3-methyl-1-benzofuran-2-yl]methanone?
(2,4-dichlorophenyl)-[6-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-3-methyl-1-benzofuran-2-yl]methanone has a molecular weight of 481.42 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[6-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-3-methyl-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 59788890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).