3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione

C23H30ClNO3 — CID 110583180

IUPAC3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Cl)C(=O)N(C3CCCCCCCCCCC3)C2=O)cc1
InChIInChI=1S/C23H30ClNO3/c1-28-19-15-13-17(14-16-19)20-21(24)23(27)25(22(20)26)18-11-9-7-5-3-2-4-6-8-10-12-18/h13-16,18H,2-12H2,1H3
InChIKeyMFAZPFOLCCGBBN-UHFFFAOYSA-N
MW403.95 g/mol
LogP5.69
Rot. Bonds3

About 3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione

3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110583180) has the molecular formula C23H30ClNO3 and a molecular weight of 403.95 g/mol. Its IUPAC name is 3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110583180
Molecular FormulaC23H30ClNO3
Molecular Weight403.95 g/mol
Exact Mass403.19
IUPAC Name3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Cl)C(=O)N(C3CCCCCCCCCCC3)C2=O)cc1
InChIInChI=1S/C23H30ClNO3/c1-28-19-15-13-17(14-16-19)20-21(24)23(27)25(22(20)26)18-11-9-7-5-3-2-4-6-8-10-12-18/h13-16,18H,2-12H2,1H3
InChIKeyMFAZPFOLCCGBBN-UHFFFAOYSA-N
XLogP5.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.95
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-cyclododecyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584204
1-cyclooctyl-3-hydroxy-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110580936
1-cyclohexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556472
1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556549
3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
CID 110583148
3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556513
3,4-dichloro-1-cyclohexylpyrrole-2,5-dione
CID 729254
3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556471
3-chloro-1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584236
3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575353
3-chloro-1-cyclohexyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583044
1-cyclohexyl-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546758

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110583180) is 3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(Cl)C(=O)N(C3CCCCCCCCCCC3)C2=O)cc1.
What is the InChIKey of 3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is MFAZPFOLCCGBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO3/c1-28-19-15-13-17(14-16-19)20-21(24)23(27)25(22(20)26)18-11-9-7-5-3-2-4-6-8-10-12-18/h13-16,18H,2-12H2,1H3.
What are the key properties of 3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione?
3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 403.95 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110583180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).