2-[[4-[3-[(1,3-dioxoinden-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile

C30H22N2O3 — CID 3774970

IUPAC2-[[4-[3-[(1,3-dioxoinden-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
SMILESCc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C30H22N2O3/c1-19-15-23(16-28-29(33)26-9-5-6-10-27(26)30(28)34)20(2)32(19)24-11-13-25(14-12-24)35-18-22-8-4-3-7-21(22)17-31/h3-16H,18H2,1-2H3
InChIKeyDMVBKZOFEZQCEQ-UHFFFAOYSA-N
MW458.52 g/mol
LogP6.01
Rot. Bonds5

About 2-[[4-[3-[(1,3-dioxoinden-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile

2-[[4-[3-[(1,3-dioxoinden-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile (PubChem CID 3774970) has the molecular formula C30H22N2O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[[4-[3-[(1,3-dioxoinden-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[3-[(1,3-dioxoinden-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
PubChem CID3774970
Molecular FormulaC30H22N2O3
Molecular Weight458.52 g/mol
Exact Mass458.16
IUPAC Name2-[[4-[3-[(1,3-dioxoinden-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
SMILESCc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C30H22N2O3/c1-19-15-23(16-28-29(33)26-9-5-6-10-27(26)30(28)34)20(2)32(19)24-11-13-25(14-12-24)35-18-22-8-4-3-7-21(22)17-31/h3-16H,18H2,1-2H3
InChIKeyDMVBKZOFEZQCEQ-UHFFFAOYSA-N
XLogP6.01
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2,5-dimethyl-3-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 6280767
2-[[4-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 6535188
2-[[4-[3-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126253541
2-[[(5E)-5-[[1-[4-[(2-cyanophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126178228
2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126237714
2-[[4-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126147017
2-[[4-[3-[(E)-[1-(2,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126250137
2-[[4-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126241737
2-[[4-[3-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126247967
2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 4281419
2-[[(5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126179636
5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126008328

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(1,3-dioxoinden-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[3-[(1,3-dioxoinden-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile (CID 3774970) is 2-[[4-[3-[(1,3-dioxoinden-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[3-[(1,3-dioxoinden-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[3-[(1,3-dioxoinden-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile is Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1.
What is the InChIKey of 2-[[4-[3-[(1,3-dioxoinden-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?
The InChIKey is DMVBKZOFEZQCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O3/c1-19-15-23(16-28-29(33)26-9-5-6-10-27(26)30(28)34)20(2)32(19)24-11-13-25(14-12-24)35-18-22-8-4-3-7-21(22)17-31/h3-16H,18H2,1-2H3.
What are the key properties of 2-[[4-[3-[(1,3-dioxoinden-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?
2-[[4-[3-[(1,3-dioxoinden-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile has a molecular weight of 458.52 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[(1,3-dioxoinden-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 3774970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).