4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile

C27H23N3O4 — CID 110597260

IUPAC4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCOc1ccc(C2=C(Nc3cc(C)cc(C)c3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1OC
InChIInChI=1S/C27H23N3O4/c1-16-11-17(2)13-20(12-16)29-25-24(19-7-10-22(33-3)23(14-19)34-4)26(31)30(27(25)32)21-8-5-18(15-28)6-9-21/h5-14,29H,1-4H3
InChIKeyMQTLPCQRMJZJSA-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.59
Rot. Bonds6

About 4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110597260) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110597260
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCOc1ccc(C2=C(Nc3cc(C)cc(C)c3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1OC
InChIInChI=1S/C27H23N3O4/c1-16-11-17(2)13-20(12-16)29-25-24(19-7-10-22(33-3)23(14-19)34-4)26(31)30(27(25)32)21-8-5-18(15-28)6-9-21/h5-14,29H,1-4H3
InChIKeyMQTLPCQRMJZJSA-UHFFFAOYSA-N
XLogP4.59
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110589852
3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110597229
3-anilino-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110597256
3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110597175
4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110565064
4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110593771
3-(3,5-dimethylanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593263
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110564979
3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110597249
4-[3-(4-ethoxyanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110593770
3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110597242
4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110585744

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110597260) is 4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile is COc1ccc(C2=C(Nc3cc(C)cc(C)c3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1OC.
What is the InChIKey of 4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is MQTLPCQRMJZJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-16-11-17(2)13-20(12-16)29-25-24(19-7-10-22(33-3)23(14-19)34-4)26(31)30(27(25)32)21-8-5-18(15-28)6-9-21/h5-14,29H,1-4H3.
What are the key properties of 4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 453.50 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110597260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).