3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one

C33H39Cl4N3O2 — CID 54382194

IUPAC3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
SMILESCCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3N(CC)CC)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c(C)c1
InChIInChI=1S/C33H39Cl4N3O2/c1-8-38(9-2)21-14-16-23(20(7)18-21)33(27-26(32(41)42-33)28(34)30(36)31(37)29(27)35)24-17-15-22(39(10-3)11-4)19-25(24)40(12-5)13-6/h14-19H,8-13H2,1-7H3
InChIKeyVARZZQJRPJTJKN-UHFFFAOYSA-N
MW651.51 g/mol
LogP9.61
Rot. Bonds11

About 3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one

3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one (PubChem CID 54382194) has the molecular formula C33H39Cl4N3O2 and a molecular weight of 651.51 g/mol. Its IUPAC name is 3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
PubChem CID54382194
Molecular FormulaC33H39Cl4N3O2
Molecular Weight651.51 g/mol
Exact Mass649.18
IUPAC Name3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
SMILESCCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3N(CC)CC)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c(C)c1
InChIInChI=1S/C33H39Cl4N3O2/c1-8-38(9-2)21-14-16-23(20(7)18-21)33(27-26(32(41)42-33)28(34)30(36)31(37)29(27)35)24-17-15-22(39(10-3)11-4)19-25(24)40(12-5)13-6/h14-19H,8-13H2,1-7H3
InChIKeyVARZZQJRPJTJKN-UHFFFAOYSA-N
XLogP9.61
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.51
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
4,5,6,7-tetrachloro-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-prop-2-enylphenyl)ethenyl]-2-benzofuran-1-one
CID 67877207
3,3-bis[4-(diethylamino)-2-(dimethylamino)phenyl]furo[3,4-c]pyridin-1-one
CID 139642806
4,5,6,7-tetrachloro-3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155184558
5,5-bis[4-(diethylamino)phenyl]-4-methylfuro[3,4-b]pyridin-7-one
CID 139669536
3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 101140245
3-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]furo[3,4-c]pyridin-1-one
CID 139642847
6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139639419
5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 90389531
7-(1-benzyl-2-methylindol-3-yl)-7-[4-(diethylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one
CID 18998069
4-anilino-7-(diethylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 23324293
dialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate)
CID 71765452

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one?
The IUPAC name of 3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one (CID 54382194) is 3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one.
What is the SMILES notation for 3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one?
The canonical SMILES for 3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one is CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3N(CC)CC)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c(C)c1.
What is the InChIKey of 3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one?
The InChIKey is VARZZQJRPJTJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl4N3O2/c1-8-38(9-2)21-14-16-23(20(7)18-21)33(27-26(32(41)42-33)28(34)30(36)31(37)29(27)35)24-17-15-22(39(10-3)11-4)19-25(24)40(12-5)13-6/h14-19H,8-13H2,1-7H3.
What are the key properties of 3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one?
3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one has a molecular weight of 651.51 g/mol, XLogP of 9.61, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one is sourced from PubChem (CID 54382194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).