3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione

C25H20ClN3O4 — CID 110584974

IUPAC3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESCc1c(Cl)cccc1NC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C25H20ClN3O4/c1-16-20(26)8-5-9-21(16)27-23-22(18-10-12-19(13-11-18)29(32)33)24(30)28(25(23)31)15-14-17-6-3-2-4-7-17/h2-13,27H,14-15H2,1H3
InChIKeyCFMWUUPHYXWHHZ-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.99
Rot. Bonds7

About 3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione

3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione (PubChem CID 110584974) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
PubChem CID110584974
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESCc1c(Cl)cccc1NC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C25H20ClN3O4/c1-16-20(26)8-5-9-21(16)27-23-22(18-10-12-19(13-11-18)29(32)33)24(30)28(25(23)31)15-14-17-6-3-2-4-7-17/h2-13,27H,14-15H2,1H3
InChIKeyCFMWUUPHYXWHHZ-UHFFFAOYSA-N
XLogP4.99
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.99
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

3-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585297
3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110584978
3-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594589
3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585136
3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585429
3-(3-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586413
3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600349
3-(3-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110599430
3-anilino-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110594191
3-(3-chloro-2-methylanilino)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110594381
N-[4-[4-(3-chloro-2-methylanilino)-1-(2-methoxyethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596461
3-(3-chloro-2-methylanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594725

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione (CID 110584974) is 3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione is Cc1c(Cl)cccc1NC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(CCc2ccccc2)C1=O.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The InChIKey is CFMWUUPHYXWHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-16-20(26)8-5-9-21(16)27-23-22(18-10-12-19(13-11-18)29(32)33)24(30)28(25(23)31)15-14-17-6-3-2-4-7-17/h2-13,27H,14-15H2,1H3.
What are the key properties of 3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione?
3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione has a molecular weight of 461.91 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110584974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).