3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione

C27H27N3O3 — CID 110548612

IUPAC3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(c4ccccc4)CC3)C(=O)N(Cc3ccco3)C2=O)cc1C
InChIInChI=1S/C27H27N3O3/c1-19-10-11-21(17-20(19)2)24-25(27(32)30(26(24)31)18-23-9-6-16-33-23)29-14-12-28(13-15-29)22-7-4-3-5-8-22/h3-11,16-17H,12-15,18H2,1-2H3
InChIKeyDSSVWMKRLYPFIA-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.00
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione

3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110548612) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110548612
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(c4ccccc4)CC3)C(=O)N(Cc3ccco3)C2=O)cc1C
InChIInChI=1S/C27H27N3O3/c1-19-10-11-21(17-20(19)2)24-25(27(32)30(26(24)31)18-23-9-6-16-33-23)29-14-12-28(13-15-29)22-7-4-3-5-8-22/h3-11,16-17H,12-15,18H2,1-2H3
InChIKeyDSSVWMKRLYPFIA-UHFFFAOYSA-N
XLogP4.00
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.00
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

1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556035
3-(4-ethylpiperazin-1-yl)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572131
1-(furan-2-ylmethyl)-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559098
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110548492
3-(4-benzylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-phenylpyrrole-2,5-dione
CID 110559101
3-(2,6-dimethylmorpholin-4-yl)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572130
1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110565590
1-(furan-2-ylmethyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559126
3-(3,4-dimethylphenyl)-1-(2-methoxyethyl)-4-[4-(3-methylphenyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110548985
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110548628
3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110549212
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548489

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione (CID 110548612) is 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCN(c4ccccc4)CC3)C(=O)N(Cc3ccco3)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is DSSVWMKRLYPFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-19-10-11-21(17-20(19)2)24-25(27(32)30(26(24)31)18-23-9-6-16-33-23)29-14-12-28(13-15-29)22-7-4-3-5-8-22/h3-11,16-17H,12-15,18H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 441.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110548612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).