(5E)-3-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione

C18H18ClN3O2 — CID 889426

IUPAC(5E)-3-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
SMILESCCn1c(C)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1C
InChIInChI=1S/C18H18ClN3O2/c1-4-21-11(2)8-13(12(21)3)9-16-17(23)22(18(24)20-16)15-7-5-6-14(19)10-15/h5-10H,4H2,1-3H3,(H,20,24)/b16-9+
InChIKeyUTBZZRLDHQXSFC-CXUHLZMHSA-N
MW343.81 g/mol
LogP3.88
Rot. Bonds3

About (5E)-3-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione

(5E)-3-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione (PubChem CID 889426) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
PubChem CID889426
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name(5E)-3-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
SMILESCCn1c(C)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1C
InChIInChI=1S/C18H18ClN3O2/c1-4-21-11(2)8-13(12(21)3)9-16-17(23)22(18(24)20-16)15-7-5-6-14(19)10-15/h5-10H,4H2,1-3H3,(H,20,24)/b16-9+
InChIKeyUTBZZRLDHQXSFC-CXUHLZMHSA-N
XLogP3.88
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione (CID 889426) is (5E)-3-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione is CCn1c(C)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1C.
What is the InChIKey of (5E)-3-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The InChIKey is UTBZZRLDHQXSFC-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-4-21-11(2)8-13(12(21)3)9-16-17(23)22(18(24)20-16)15-7-5-6-14(19)10-15/h5-10H,4H2,1-3H3,(H,20,24)/b16-9+.
What are the key properties of (5E)-3-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
(5E)-3-(3-chlorophenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione has a molecular weight of 343.81 g/mol, XLogP of 3.88, 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-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 889426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).