1-(4-methoxyphenyl)-4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)amino]-2,5-dihydropyrrole-3-carbonitrile

C20H12Cl4N4O3 — CID 25198120

IUPAC1-(4-methoxyphenyl)-4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)amino]-2,5-dihydropyrrole-3-carbonitrile
SMILESCOc1ccc(N2CC(C#N)=C(NN3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C2)cc1
InChIInChI=1S/C20H12Cl4N4O3/c1-31-11-4-2-10(3-5-11)27-7-9(6-25)12(8-27)26-28-19(29)13-14(20(28)30)16(22)18(24)17(23)15(13)21/h2-5,26H,7-8H2,1H3
InChIKeyRAROVJAVIBMCMC-UHFFFAOYSA-N
MW498.15 g/mol
LogP4.71
Rot. Bonds4

About 1-(4-methoxyphenyl)-4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)amino]-2,5-dihydropyrrole-3-carbonitrile

1-(4-methoxyphenyl)-4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)amino]-2,5-dihydropyrrole-3-carbonitrile (PubChem CID 25198120) has the molecular formula C20H12Cl4N4O3 and a molecular weight of 498.15 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)amino]-2,5-dihydropyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)amino]-2,5-dihydropyrrole-3-carbonitrile
PubChem CID25198120
Molecular FormulaC20H12Cl4N4O3
Molecular Weight498.15 g/mol
Exact Mass495.97
IUPAC Name1-(4-methoxyphenyl)-4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)amino]-2,5-dihydropyrrole-3-carbonitrile
SMILESCOc1ccc(N2CC(C#N)=C(NN3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C2)cc1
InChIInChI=1S/C20H12Cl4N4O3/c1-31-11-4-2-10(3-5-11)27-7-9(6-25)12(8-27)26-28-19(29)13-14(20(28)30)16(22)18(24)17(23)15(13)21/h2-5,26H,7-8H2,1H3
InChIKeyRAROVJAVIBMCMC-UHFFFAOYSA-N
XLogP4.71
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.15
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-2,5-dihydropyrrole-3-carbonitrile
CID 25197965
4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 45481822
1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
3,7-bis(4-methoxyphenyl)-1,5,3,7-diselenadiazocane
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1-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-4-carbonitrile
CID 117003289
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2992112
1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 608339
2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile
CID 81306288
1-(4-methoxyphenyl)piperidine
CID 10130315
3,7-bis(4-methoxyphenyl)-1,5,3,7-ditelluradiazocane
CID 15908643
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
CID 117024762

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)amino]-2,5-dihydropyrrole-3-carbonitrile?
The IUPAC name of 1-(4-methoxyphenyl)-4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)amino]-2,5-dihydropyrrole-3-carbonitrile (CID 25198120) is 1-(4-methoxyphenyl)-4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)amino]-2,5-dihydropyrrole-3-carbonitrile.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)amino]-2,5-dihydropyrrole-3-carbonitrile?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)amino]-2,5-dihydropyrrole-3-carbonitrile is COc1ccc(N2CC(C#N)=C(NN3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)amino]-2,5-dihydropyrrole-3-carbonitrile?
The InChIKey is RAROVJAVIBMCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl4N4O3/c1-31-11-4-2-10(3-5-11)27-7-9(6-25)12(8-27)26-28-19(29)13-14(20(28)30)16(22)18(24)17(23)15(13)21/h2-5,26H,7-8H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)amino]-2,5-dihydropyrrole-3-carbonitrile?
1-(4-methoxyphenyl)-4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)amino]-2,5-dihydropyrrole-3-carbonitrile has a molecular weight of 498.15 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)amino]-2,5-dihydropyrrole-3-carbonitrile is sourced from PubChem (CID 25198120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).