3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one

C28H25N3O2 — CID 139609048

IUPAC3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one
SMILESCN(C)c1ccc(N(c2ccc(Nc3ccccc3)cc2)C2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C28H25N3O2/c1-30(2)22-16-18-24(19-17-22)31(27-25-10-6-7-11-26(25)28(32)33-27)23-14-12-21(13-15-23)29-20-8-4-3-5-9-20/h3-19,27,29H,1-2H3
InChIKeyFSAPPQJKAHFXCG-UHFFFAOYSA-N
MW435.53 g/mol
LogP6.50
Rot. Bonds6

About 3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one

3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one (PubChem CID 139609048) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one
PubChem CID139609048
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC Name3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one
SMILESCN(C)c1ccc(N(c2ccc(Nc3ccccc3)cc2)C2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C28H25N3O2/c1-30(2)22-16-18-24(19-17-22)31(27-25-10-6-7-11-26(25)28(32)33-27)23-14-12-21(13-15-23)29-20-8-4-3-5-9-20/h3-19,27,29H,1-2H3
InChIKeyFSAPPQJKAHFXCG-UHFFFAOYSA-N
XLogP6.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(N-(4-anilinophenyl)anilino)-3H-2-benzofuran-1-one
CID 86169381
3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one
CID 139609056
3-(N-phenylanilino)-3H-2-benzofuran-1-one
CID 19245101
3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one
CID 86169380
3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one
CID 154145889
3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one
CID 91824416
[4-[4-(dimethylamino)anilino]phenyl]-phenylmethanone
CID 11738595
5-(dimethylamino)-3-hydroxy-3H-2-benzofuran-1-one
CID 82544291
3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one
CID 154100598
N-(4-bromophenyl)-4-[dimethylsulfamoyl-(3-oxo-1H-2-benzofuran-1-yl)amino]benzamide
CID 13489983
3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one
CID 19245192
anthracene-9,10-dione;bis(N-phenylaniline)
CID 174974438

Frequently Asked Questions

What is the IUPAC name of 3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one (CID 139609048) is 3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one is CN(C)c1ccc(N(c2ccc(Nc3ccccc3)cc2)C2OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one?
The InChIKey is FSAPPQJKAHFXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-30(2)22-16-18-24(19-17-22)31(27-25-10-6-7-11-26(25)28(32)33-27)23-14-12-21(13-15-23)29-20-8-4-3-5-9-20/h3-19,27,29H,1-2H3.
What are the key properties of 3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one?
3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one has a molecular weight of 435.53 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 139609048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).