1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione

C26H24ClN3O2 — CID 110596218

IUPAC1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3ccccc3)C(=O)N(c3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C26H24ClN3O2/c1-3-29(4-2)20-16-14-19(15-17-20)28-24-23(18-10-6-5-7-11-18)25(31)30(26(24)32)22-13-9-8-12-21(22)27/h5-17,28H,3-4H2,1-2H3
InChIKeyYCYSSAGIMVEFFT-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.58
Rot. Bonds7

About 1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione

1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione (PubChem CID 110596218) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione
PubChem CID110596218
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC Name1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3ccccc3)C(=O)N(c3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C26H24ClN3O2/c1-3-29(4-2)20-16-14-19(15-17-20)28-24-23(18-10-6-5-7-11-18)25(31)30(26(24)32)22-13-9-8-12-21(22)27/h5-17,28H,3-4H2,1-2H3
InChIKeyYCYSSAGIMVEFFT-UHFFFAOYSA-N
XLogP5.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(diethylamino)anilino]-1-methyl-4-phenylpyrrole-2,5-dione
CID 110594541
3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-phenylpyrrole-2,5-dione
CID 110587025
3-[4-(diethylamino)anilino]-4-phenyl-1-propan-2-ylpyrrole-2,5-dione
CID 110594969
1-(2-chlorophenyl)-3-phenyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110596216
3-[4-(diethylamino)anilino]-4-phenyl-1-prop-2-enylpyrrole-2,5-dione
CID 110594804
3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594584
3-anilino-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585829
3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591504
1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione
CID 110595103
3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110599734
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588495
1-(2-chlorophenyl)-3-(4-chlorophenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110571477

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione (CID 110596218) is 1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione is CCN(CC)c1ccc(NC2=C(c3ccccc3)C(=O)N(c3ccccc3Cl)C2=O)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione?
The InChIKey is YCYSSAGIMVEFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-3-29(4-2)20-16-14-19(15-17-20)28-24-23(18-10-6-5-7-11-18)25(31)30(26(24)32)22-13-9-8-12-21(22)27/h5-17,28H,3-4H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione?
1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione has a molecular weight of 445.95 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110596218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).