4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione

C35H23N3O4 — CID 132941710

IUPAC4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione
SMILESCc1ccc(N(c2ccccc2)c2ccc(N3C(=O)c4cccc(-c5ccc6c(c5)C(=O)NC6=O)c4C3=O)cc2)cc1
InChIInChI=1S/C35H23N3O4/c1-21-10-13-24(14-11-21)37(23-6-3-2-4-7-23)25-15-17-26(18-16-25)38-34(41)29-9-5-8-27(31(29)35(38)42)22-12-19-28-30(20-22)33(40)36-32(28)39/h2-20H,1H3,(H,36,39,40)
InChIKeyDNYLANJKYQRPPR-UHFFFAOYSA-N
MW549.59 g/mol
LogP6.82
Rot. Bonds5

About 4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione

4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione (PubChem CID 132941710) has the molecular formula C35H23N3O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione
PubChem CID132941710
Molecular FormulaC35H23N3O4
Molecular Weight549.59 g/mol
Exact Mass549.17
IUPAC Name4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione
SMILESCc1ccc(N(c2ccccc2)c2ccc(N3C(=O)c4cccc(-c5ccc6c(c5)C(=O)NC6=O)c4C3=O)cc2)cc1
InChIInChI=1S/C35H23N3O4/c1-21-10-13-24(14-11-21)37(23-6-3-2-4-7-23)25-15-17-26(18-16-25)38-34(41)29-9-5-8-27(31(29)35(38)42)22-12-19-28-30(20-22)33(40)36-32(28)39/h2-20H,1H3,(H,36,39,40)
InChIKeyDNYLANJKYQRPPR-UHFFFAOYSA-N
XLogP6.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione
CID 118530599
5-(1,3-dioxoisoindol-5-yl)-2-[4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione
CID 166033731
6-[4-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-N-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)phenyl]anilino]phenyl]-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 122229758
7-methyl-18-[4-(N-phenylanilino)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 153437175
4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione
CID 174974437
3-[2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N,N-bis(4-methylphenyl)aniline
CID 67071863
2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione
CID 170899501
4-methyl-2-phenylisoindole-1,3-dione
CID 12746962
5-[2-[2-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]ethynyl]phenyl]-2-phenylisoindole-1,3-dione
CID 122429778
3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 59866528
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 21351107
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione?
The IUPAC name of 4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione (CID 132941710) is 4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione?
The canonical SMILES for 4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione is Cc1ccc(N(c2ccccc2)c2ccc(N3C(=O)c4cccc(-c5ccc6c(c5)C(=O)NC6=O)c4C3=O)cc2)cc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione?
The InChIKey is DNYLANJKYQRPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N3O4/c1-21-10-13-24(14-11-21)37(23-6-3-2-4-7-23)25-15-17-26(18-16-25)38-34(41)29-9-5-8-27(31(29)35(38)42)22-12-19-28-30(20-22)33(40)36-32(28)39/h2-20H,1H3,(H,36,39,40).
What are the key properties of 4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione?
4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione has a molecular weight of 549.59 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 132941710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).