(3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione

C23H18ClN3O4 — CID 98365128

IUPAC(3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
SMILESO=C1C[C@H](c2ccccc2)C(=O)N1c1ccc(NCc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H18ClN3O4/c24-17-8-4-5-15(11-17)14-25-20-10-9-18(12-21(20)27(30)31)26-22(28)13-19(23(26)29)16-6-2-1-3-7-16/h1-12,19,25H,13-14H2/t19-/m1/s1
InChIKeyJOPKDUSXFVMPSY-LJQANCHMSA-N
MW435.87 g/mol
LogP4.91
Rot. Bonds6

About (3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione

(3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione (PubChem CID 98365128) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is (3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
PubChem CID98365128
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC Name(3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
SMILESO=C1C[C@H](c2ccccc2)C(=O)N1c1ccc(NCc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H18ClN3O4/c24-17-8-4-5-15(11-17)14-25-20-10-9-18(12-21(20)27(30)31)26-22(28)13-19(23(26)29)16-6-2-1-3-7-16/h1-12,19,25H,13-14H2/t19-/m1/s1
InChIKeyJOPKDUSXFVMPSY-LJQANCHMSA-N
XLogP4.91
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-3-phenylpyrrolidine-2,5-dione
CID 92697616
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
4-bromo-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 24902959
(3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione
CID 98332198
(3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
CID 98332200
(3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 98365151
3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 5009706
N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline
CID 60780960
N-[(3-chlorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707301
(3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364622
(3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98365294
(3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 98365193

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione (CID 98365128) is (3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione is O=C1C[C@H](c2ccccc2)C(=O)N1c1ccc(NCc2cccc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of (3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione?
The InChIKey is JOPKDUSXFVMPSY-LJQANCHMSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c24-17-8-4-5-15(11-17)14-25-20-10-9-18(12-21(20)27(30)31)26-22(28)13-19(23(26)29)16-6-2-1-3-7-16/h1-12,19,25H,13-14H2/t19-/m1/s1.
What are the key properties of (3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione?
(3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione has a molecular weight of 435.87 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 98365128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).