1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione

C25H27ClN2O3 — CID 110547875

IUPAC1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C25H27ClN2O3/c1-4-31-20-9-6-18(7-10-20)22-23(27-13-11-16(2)12-14-27)25(30)28(24(22)29)19-8-5-17(3)21(26)15-19/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeyXKOHKTXIMPJBRJ-UHFFFAOYSA-N
MW438.96 g/mol
LogP5.06
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione

1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 110547875) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID110547875
Molecular FormulaC25H27ClN2O3
Molecular Weight438.96 g/mol
Exact Mass438.17
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C25H27ClN2O3/c1-4-31-20-9-6-18(7-10-20)22-23(27-13-11-16(2)12-14-27)25(30)28(24(22)29)19-8-5-17(3)21(26)15-19/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeyXKOHKTXIMPJBRJ-UHFFFAOYSA-N
XLogP5.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548059
1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550566
1-(3-chloro-4-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577621
3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110546079
1-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547437
1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110545716
1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577363
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110557855
1-(3-chloro-4-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557941
1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551646
1-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110571152
1-(3,4-difluorophenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550807

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione (CID 110547875) is 1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione is CCOc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is XKOHKTXIMPJBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-4-31-20-9-6-18(7-10-20)22-23(27-13-11-16(2)12-14-27)25(30)28(24(22)29)19-8-5-17(3)21(26)15-19/h5-10,15-16H,4,11-14H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 438.96 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110547875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).