(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione

C18H18ClN3O2 — CID 6259618

IUPAC(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
SMILESCc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1C
InChIInChI=1S/C18H18ClN3O2/c1-11-8-14(12(2)21(11)3)9-16-17(23)22(18(24)20-16)10-13-4-6-15(19)7-5-13/h4-9H,10H2,1-3H3,(H,20,24)/b16-9-
InChIKeyNRVIMSKJZVVRFD-SXGWCWSVSA-N
MW343.81 g/mol
LogP3.39
Rot. Bonds3

About (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione

(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione (PubChem CID 6259618) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
PubChem CID6259618
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
SMILESCc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1C
InChIInChI=1S/C18H18ClN3O2/c1-11-8-14(12(2)21(11)3)9-16-17(23)22(18(24)20-16)10-13-4-6-15(19)7-5-13/h4-9H,10H2,1-3H3,(H,20,24)/b16-9-
InChIKeyNRVIMSKJZVVRFD-SXGWCWSVSA-N
XLogP3.39
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 ≤ 53.39
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 (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione (CID 6259618) is (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione is Cc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1C.
What is the InChIKey of (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
The InChIKey is NRVIMSKJZVVRFD-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-11-8-14(12(2)21(11)3)9-16-17(23)22(18(24)20-16)10-13-4-6-15(19)7-5-13/h4-9H,10H2,1-3H3,(H,20,24)/b16-9-.
What are the key properties of (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione?
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione has a molecular weight of 343.81 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 6259618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).