(5Z)-3-benzyl-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]imidazolidine-2,4-dione

C21H16ClN3O3 — CID 171348872

IUPAC(5Z)-3-benzyl-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]imidazolidine-2,4-dione
SMILESCOc1ccc2nc(Cl)c(/C=C3\NC(=O)N(Cc4ccccc4)C3=O)cc2c1
InChIInChI=1S/C21H16ClN3O3/c1-28-16-7-8-17-14(10-16)9-15(19(22)23-17)11-18-20(26)25(21(27)24-18)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,24,27)/b18-11-
InChIKeyYPFCAJRVGZRTOZ-WQRHYEAKSA-N
MW393.83 g/mol
LogP3.99
Rot. Bonds4

About (5Z)-3-benzyl-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]imidazolidine-2,4-dione

(5Z)-3-benzyl-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]imidazolidine-2,4-dione (PubChem CID 171348872) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]imidazolidine-2,4-dione
PubChem CID171348872
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name(5Z)-3-benzyl-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]imidazolidine-2,4-dione
SMILESCOc1ccc2nc(Cl)c(/C=C3\NC(=O)N(Cc4ccccc4)C3=O)cc2c1
InChIInChI=1S/C21H16ClN3O3/c1-28-16-7-8-17-14(10-16)9-15(19(22)23-17)11-18-20(26)25(21(27)24-18)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,24,27)/b18-11-
InChIKeyYPFCAJRVGZRTOZ-WQRHYEAKSA-N
XLogP3.99
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-benzyl-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5Z)-3-benzyl-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]imidazolidine-2,4-dione (CID 171348872) is (5Z)-3-benzyl-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-benzyl-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-benzyl-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]imidazolidine-2,4-dione is COc1ccc2nc(Cl)c(/C=C3\NC(=O)N(Cc4ccccc4)C3=O)cc2c1.
What is the InChIKey of (5Z)-3-benzyl-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]imidazolidine-2,4-dione?
The InChIKey is YPFCAJRVGZRTOZ-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-28-16-7-8-17-14(10-16)9-15(19(22)23-17)11-18-20(26)25(21(27)24-18)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,24,27)/b18-11-.
What are the key properties of (5Z)-3-benzyl-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]imidazolidine-2,4-dione?
(5Z)-3-benzyl-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]imidazolidine-2,4-dione has a molecular weight of 393.83 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 171348872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).