(4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione

C29H23ClN2O2 — CID 2456646

IUPAC(4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione
SMILESCc1cccc(-n2c(C)cc(/C=C3/C(=O)N(c4cccc(Cl)c4)C(=O)c4ccccc43)c2C)c1
InChIInChI=1S/C29H23ClN2O2/c1-18-8-6-10-23(14-18)31-19(2)15-21(20(31)3)16-27-25-12-4-5-13-26(25)28(33)32(29(27)34)24-11-7-9-22(30)17-24/h4-17H,1-3H3/b27-16+
InChIKeyAHMADGXYOVZACG-JVWAILMASA-N
MW466.97 g/mol
LogP6.78
Rot. Bonds3

About (4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione

(4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione (PubChem CID 2456646) has the molecular formula C29H23ClN2O2 and a molecular weight of 466.97 g/mol. Its IUPAC name is (4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione
PubChem CID2456646
Molecular FormulaC29H23ClN2O2
Molecular Weight466.97 g/mol
Exact Mass466.14
IUPAC Name(4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione
SMILESCc1cccc(-n2c(C)cc(/C=C3/C(=O)N(c4cccc(Cl)c4)C(=O)c4ccccc43)c2C)c1
InChIInChI=1S/C29H23ClN2O2/c1-18-8-6-10-23(14-18)31-19(2)15-21(20(31)3)16-27-25-12-4-5-13-26(25)28(33)32(29(27)34)24-11-7-9-22(30)17-24/h4-17H,1-3H3/b27-16+
InChIKeyAHMADGXYOVZACG-JVWAILMASA-N
XLogP6.78
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 4966812
(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 2570121
5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1018583
(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126224381
(5Z)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 46500101
(5E)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871525
(3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126205177
5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3786922
5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1366669
(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6278038
2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione
CID 3499444
methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methyl-1-(3-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 126002572

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione?
The IUPAC name of (4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione (CID 2456646) is (4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for (4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione?
The canonical SMILES for (4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione is Cc1cccc(-n2c(C)cc(/C=C3/C(=O)N(c4cccc(Cl)c4)C(=O)c4ccccc43)c2C)c1.
What is the InChIKey of (4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione?
The InChIKey is AHMADGXYOVZACG-JVWAILMASA-N. The full InChI is InChI=1S/C29H23ClN2O2/c1-18-8-6-10-23(14-18)31-19(2)15-21(20(31)3)16-27-25-12-4-5-13-26(25)28(33)32(29(27)34)24-11-7-9-22(30)17-24/h4-17H,1-3H3/b27-16+.
What are the key properties of (4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione?
(4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione has a molecular weight of 466.97 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 2456646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).