(5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione

C26H20ClN3O2 — CID 126101708

IUPAC(5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
SMILESCc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc2ccccc2c1
InChIInChI=1S/C26H20ClN3O2/c1-16-12-20(17(2)29(16)23-11-10-18-6-3-4-7-19(18)13-23)14-24-25(31)30(26(32)28-24)22-9-5-8-21(27)15-22/h3-15H,1-2H3,(H,28,32)/b24-14+
InChIKeyAYANKVVZTQQIHW-ZVHZXABRSA-N
MW441.92 g/mol
LogP6.00
Rot. Bonds3

About (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione

(5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione (PubChem CID 126101708) has the molecular formula C26H20ClN3O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
PubChem CID126101708
Molecular FormulaC26H20ClN3O2
Molecular Weight441.92 g/mol
Exact Mass441.12
IUPAC Name(5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
SMILESCc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc2ccccc2c1
InChIInChI=1S/C26H20ClN3O2/c1-16-12-20(17(2)29(16)23-11-10-18-6-3-4-7-19(18)13-23)14-24-25(31)30(26(32)28-24)22-9-5-8-21(27)15-22/h3-15H,1-2H3,(H,28,32)/b24-14+
InChIKeyAYANKVVZTQQIHW-ZVHZXABRSA-N
XLogP6.00
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 3553310
(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-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126077653
(5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
CID 126071464
(5E)-3-(3-chlorophenyl)-5-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126074062
(5E)-3-(3-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126074585
ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126109321
(5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126017335
(5E)-3-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
CID 889426
(5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126016068
(5E)-3-(4-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126255508
(5E)-5-[[1-(4-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126180727

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione (CID 126101708) is (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione is Cc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc2ccccc2c1.
What is the InChIKey of (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The InChIKey is AYANKVVZTQQIHW-ZVHZXABRSA-N. The full InChI is InChI=1S/C26H20ClN3O2/c1-16-12-20(17(2)29(16)23-11-10-18-6-3-4-7-19(18)13-23)14-24-25(31)30(26(32)28-24)22-9-5-8-21(27)15-22/h3-15H,1-2H3,(H,28,32)/b24-14+.
What are the key properties of (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
(5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione has a molecular weight of 441.92 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 126101708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).