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

C23H30ClNO2 — CID 110584204

IUPAC3-chloro-1-cyclododecyl-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Cl)C(=O)N(C3CCCCCCCCCCC3)C2=O)cc1
InChIInChI=1S/C23H30ClNO2/c1-17-13-15-18(16-14-17)20-21(24)23(27)25(22(20)26)19-11-9-7-5-3-2-4-6-8-10-12-19/h13-16,19H,2-12H2,1H3
InChIKeyZONMMRCBUYFSAH-UHFFFAOYSA-N
MW387.95 g/mol
LogP5.99
Rot. Bonds2

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

3-chloro-1-cyclododecyl-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110584204) has the molecular formula C23H30ClNO2 and a molecular weight of 387.95 g/mol. Its IUPAC name is 3-chloro-1-cyclododecyl-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-cyclododecyl-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110584204
Molecular FormulaC23H30ClNO2
Molecular Weight387.95 g/mol
Exact Mass387.20
IUPAC Name3-chloro-1-cyclododecyl-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Cl)C(=O)N(C3CCCCCCCCCCC3)C2=O)cc1
InChIInChI=1S/C23H30ClNO2/c1-17-13-15-18(16-14-17)20-21(24)23(27)25(22(20)26)19-11-9-7-5-3-2-4-6-8-10-12-19/h13-16,19H,2-12H2,1H3
InChIKeyZONMMRCBUYFSAH-UHFFFAOYSA-N
XLogP5.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.95
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110583180
1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110572667
1-cyclododecyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110572712
3,4-dichloro-1-cyclohexylpyrrole-2,5-dione
CID 729254
1-cycloheptyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572638
3-(4-chlorophenyl)-1-cyclohexyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110569779
1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572643
1-cyclododecyl-3-(N-methylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572710
3-chloro-1-cyclohexyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583044
1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572668
3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110569820
3-(4-chlorophenyl)-1-cyclohexyl-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569781

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-cyclododecyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-cyclododecyl-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110584204) is 3-chloro-1-cyclododecyl-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-cyclododecyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-cyclododecyl-4-(4-methylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(Cl)C(=O)N(C3CCCCCCCCCCC3)C2=O)cc1.
What is the InChIKey of 3-chloro-1-cyclododecyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is ZONMMRCBUYFSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO2/c1-17-13-15-18(16-14-17)20-21(24)23(27)25(22(20)26)19-11-9-7-5-3-2-4-6-8-10-12-19/h13-16,19H,2-12H2,1H3.
What are the key properties of 3-chloro-1-cyclododecyl-4-(4-methylphenyl)pyrrole-2,5-dione?
3-chloro-1-cyclododecyl-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 387.95 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-cyclododecyl-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110584204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).