3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione

C22H23ClN2O3 — CID 110599397

IUPAC3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(Nc2cc(C)ccc2C)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H23ClN2O3/c1-14-5-6-15(2)18(13-14)24-20-19(16-7-9-17(23)10-8-16)21(26)25(22(20)27)11-4-12-28-3/h5-10,13,24H,4,11-12H2,1-3H3
InChIKeyPVWLTBSHFDPKQQ-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.19
Rot. Bonds7

About 3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione (PubChem CID 110599397) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione
PubChem CID110599397
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(Nc2cc(C)ccc2C)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H23ClN2O3/c1-14-5-6-15(2)18(13-14)24-20-19(16-7-9-17(23)10-8-16)21(26)25(22(20)27)11-4-12-28-3/h5-10,13,24H,4,11-12H2,1-3H3
InChIKeyPVWLTBSHFDPKQQ-UHFFFAOYSA-N
XLogP4.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110586368
3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-methylpyrrole-2,5-dione
CID 110599314
3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594593
1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593113
3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110588052
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110589015
3-(5-chloro-2-methylanilino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110594677
1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589144
3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590214
3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110592959
3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572747
3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594305

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione (CID 110599397) is 3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione is COCCCN1C(=O)C(Nc2cc(C)ccc2C)=C(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The InChIKey is PVWLTBSHFDPKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-14-5-6-15(2)18(13-14)24-20-19(16-7-9-17(23)10-8-16)21(26)25(22(20)27)11-4-12-28-3/h5-10,13,24H,4,11-12H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione has a molecular weight of 398.89 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110599397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).