3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one

C34H29N3O2 — CID 154100598

IUPAC3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one
SMILESCN(C)c1ccc2c(c1)C(=O)OC2(c1ccc(Nc2ccccc2)cc1)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C34H29N3O2/c1-37(2)30-21-22-32-31(23-30)33(38)39-34(32,24-13-17-28(18-14-24)35-26-9-5-3-6-10-26)25-15-19-29(20-16-25)36-27-11-7-4-8-12-27/h3-23,35-36H,1-2H3
InChIKeyDSFSZBVCASUVQI-UHFFFAOYSA-N
MW511.63 g/mol
LogP7.70
Rot. Bonds7

About 3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one

3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one (PubChem CID 154100598) has the molecular formula C34H29N3O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one
PubChem CID154100598
Molecular FormulaC34H29N3O2
Molecular Weight511.63 g/mol
Exact Mass511.23
IUPAC Name3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one
SMILESCN(C)c1ccc2c(c1)C(=O)OC2(c1ccc(Nc2ccccc2)cc1)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C34H29N3O2/c1-37(2)30-21-22-32-31(23-30)33(38)39-34(32,24-13-17-28(18-14-24)35-26-9-5-3-6-10-26)25-15-19-29(20-16-25)36-27-11-7-4-8-12-27/h3-23,35-36H,1-2H3
InChIKeyDSFSZBVCASUVQI-UHFFFAOYSA-N
XLogP7.70
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one?
The IUPAC name of 3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one (CID 154100598) is 3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one is CN(C)c1ccc2c(c1)C(=O)OC2(c1ccc(Nc2ccccc2)cc1)c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one?
The InChIKey is DSFSZBVCASUVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O2/c1-37(2)30-21-22-32-31(23-30)33(38)39-34(32,24-13-17-28(18-14-24)35-26-9-5-3-6-10-26)25-15-19-29(20-16-25)36-27-11-7-4-8-12-27/h3-23,35-36H,1-2H3.
What are the key properties of 3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one?
3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one has a molecular weight of 511.63 g/mol, XLogP of 7.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one is sourced from PubChem (CID 154100598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).