3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C24H27ClN2O5 — CID 110590110

IUPAC3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCOCCN1C(=O)C(Nc2ccc(OC)c(Cl)c2)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C24H27ClN2O5/c1-15(2)14-32-18-8-5-16(6-9-18)21-22(24(29)27(23(21)28)11-12-30-3)26-17-7-10-20(31-4)19(25)13-17/h5-10,13,15,26H,11-12,14H2,1-4H3
InChIKeyFCNWSMATBUAUFR-UHFFFAOYSA-N
MW458.94 g/mol
LogP4.22
Rot. Bonds10

About 3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110590110) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110590110
Molecular FormulaC24H27ClN2O5
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC Name3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCOCCN1C(=O)C(Nc2ccc(OC)c(Cl)c2)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C24H27ClN2O5/c1-15(2)14-32-18-8-5-16(6-9-18)21-22(24(29)27(23(21)28)11-12-30-3)26-17-7-10-20(31-4)19(25)13-17/h5-10,13,15,26H,11-12,14H2,1-4H3
InChIKeyFCNWSMATBUAUFR-UHFFFAOYSA-N
XLogP4.22
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590103
3-(2,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110590035
3-(3,4-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110590034
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110587854
3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590138
3-(3-fluoroanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110590126
3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110590156
3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590091
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110586590
3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110592959
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110597100
3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600444

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110590110) is 3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is COCCN1C(=O)C(Nc2ccc(OC)c(Cl)c2)=C(c2ccc(OCC(C)C)cc2)C1=O.
What is the InChIKey of 3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is FCNWSMATBUAUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5/c1-15(2)14-32-18-8-5-16(6-9-18)21-22(24(29)27(23(21)28)11-12-30-3)26-17-7-10-20(31-4)19(25)13-17/h5-10,13,15,26H,11-12,14H2,1-4H3.
What are the key properties of 3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 458.94 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110590110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).