propyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate

C27H30N2O4 — CID 110573840

IUPACpropyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(c3ccc(C)cc3)=C(N3CCCC(C)C3)C2=O)cc1
InChIInChI=1S/C27H30N2O4/c1-4-16-33-27(32)21-11-13-22(14-12-21)29-25(30)23(20-9-7-18(2)8-10-20)24(26(29)31)28-15-5-6-19(3)17-28/h7-14,19H,4-6,15-17H2,1-3H3
InChIKeyNLTJDYVOTJDXSL-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.58
Rot. Bonds6

About propyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate

propyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate (PubChem CID 110573840) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is propyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate
PubChem CID110573840
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Namepropyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(c3ccc(C)cc3)=C(N3CCCC(C)C3)C2=O)cc1
InChIInChI=1S/C27H30N2O4/c1-4-16-33-27(32)21-11-13-22(14-12-21)29-25(30)23(20-9-7-18(2)8-10-20)24(26(29)31)28-15-5-6-19(3)17-28/h7-14,19H,4-6,15-17H2,1-3H3
InChIKeyNLTJDYVOTJDXSL-UHFFFAOYSA-N
XLogP4.58
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
CID 110561006
1-(4-ethylphenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110573683
propyl 4-(2,5-dioxo-3-phenyl-4-pyrrolidin-1-ylpyrrol-1-yl)benzoate
CID 110561008
1-(4-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551827
1-(4-ethylphenyl)-3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110544948
3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110547407
1-(3-chloro-4-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577621
1-(3,4-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110574657
1-(4-ethylphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575897
3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110571740
3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110543076
3-(3,5-dimethylpiperidin-1-yl)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574305

Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate?
The IUPAC name of propyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate (CID 110573840) is propyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate.
What is the SMILES notation for propyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate?
The canonical SMILES for propyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate is CCCOC(=O)c1ccc(N2C(=O)C(c3ccc(C)cc3)=C(N3CCCC(C)C3)C2=O)cc1.
What is the InChIKey of propyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate?
The InChIKey is NLTJDYVOTJDXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-4-16-33-27(32)21-11-13-22(14-12-21)29-25(30)23(20-9-7-18(2)8-10-20)24(26(29)31)28-15-5-6-19(3)17-28/h7-14,19H,4-6,15-17H2,1-3H3.
What are the key properties of propyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate?
propyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate has a molecular weight of 446.55 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate is sourced from PubChem (CID 110573840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).