4,5,6,7-tetrachloro-3-[4-(dimethylamino)phenyl]-3-(1-methylpyrrol-2-yl)-2-benzofuran-1-one

C21H16Cl4N2O2 — CID 20503690

IUPAC4,5,6,7-tetrachloro-3-[4-(dimethylamino)phenyl]-3-(1-methylpyrrol-2-yl)-2-benzofuran-1-one
SMILESCN(C)c1ccc(C2(c3cccn3C)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc1
InChIInChI=1S/C21H16Cl4N2O2/c1-26(2)12-8-6-11(7-9-12)21(13-5-4-10-27(13)3)15-14(20(28)29-21)16(22)18(24)19(25)17(15)23/h4-10H,1-3H3
InChIKeyRTLGOMSDRWTBQT-UHFFFAOYSA-N
MW470.18 g/mol
LogP6.17
Rot. Bonds3

About 4,5,6,7-tetrachloro-3-[4-(dimethylamino)phenyl]-3-(1-methylpyrrol-2-yl)-2-benzofuran-1-one

4,5,6,7-tetrachloro-3-[4-(dimethylamino)phenyl]-3-(1-methylpyrrol-2-yl)-2-benzofuran-1-one (PubChem CID 20503690) has the molecular formula C21H16Cl4N2O2 and a molecular weight of 470.18 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3-[4-(dimethylamino)phenyl]-3-(1-methylpyrrol-2-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-3-[4-(dimethylamino)phenyl]-3-(1-methylpyrrol-2-yl)-2-benzofuran-1-one
PubChem CID20503690
Molecular FormulaC21H16Cl4N2O2
Molecular Weight470.18 g/mol
Exact Mass468.00
IUPAC Name4,5,6,7-tetrachloro-3-[4-(dimethylamino)phenyl]-3-(1-methylpyrrol-2-yl)-2-benzofuran-1-one
SMILESCN(C)c1ccc(C2(c3cccn3C)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc1
InChIInChI=1S/C21H16Cl4N2O2/c1-26(2)12-8-6-11(7-9-12)21(13-5-4-10-27(13)3)15-14(20(28)29-21)16(22)18(24)19(25)17(15)23/h4-10H,1-3H3
InChIKeyRTLGOMSDRWTBQT-UHFFFAOYSA-N
XLogP6.17
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.18
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-3-[4-(dimethylamino)phenyl]-3-(1-methylpyrrol-2-yl)-2-benzofuran-1-one?
The IUPAC name of 4,5,6,7-tetrachloro-3-[4-(dimethylamino)phenyl]-3-(1-methylpyrrol-2-yl)-2-benzofuran-1-one (CID 20503690) is 4,5,6,7-tetrachloro-3-[4-(dimethylamino)phenyl]-3-(1-methylpyrrol-2-yl)-2-benzofuran-1-one.
What is the SMILES notation for 4,5,6,7-tetrachloro-3-[4-(dimethylamino)phenyl]-3-(1-methylpyrrol-2-yl)-2-benzofuran-1-one?
The canonical SMILES for 4,5,6,7-tetrachloro-3-[4-(dimethylamino)phenyl]-3-(1-methylpyrrol-2-yl)-2-benzofuran-1-one is CN(C)c1ccc(C2(c3cccn3C)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc1.
What is the InChIKey of 4,5,6,7-tetrachloro-3-[4-(dimethylamino)phenyl]-3-(1-methylpyrrol-2-yl)-2-benzofuran-1-one?
The InChIKey is RTLGOMSDRWTBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl4N2O2/c1-26(2)12-8-6-11(7-9-12)21(13-5-4-10-27(13)3)15-14(20(28)29-21)16(22)18(24)19(25)17(15)23/h4-10H,1-3H3.
What are the key properties of 4,5,6,7-tetrachloro-3-[4-(dimethylamino)phenyl]-3-(1-methylpyrrol-2-yl)-2-benzofuran-1-one?
4,5,6,7-tetrachloro-3-[4-(dimethylamino)phenyl]-3-(1-methylpyrrol-2-yl)-2-benzofuran-1-one has a molecular weight of 470.18 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-3-[4-(dimethylamino)phenyl]-3-(1-methylpyrrol-2-yl)-2-benzofuran-1-one is sourced from PubChem (CID 20503690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).