(5E)-3-[(2-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione

C27H32FN3O3 — CID 50864007

About (5E)-3-[(2-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione

(5E)-3-[(2-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione (PubChem CID 50864007) has the molecular formula C27H32FN3O3 and a molecular weight of 465.57 g/mol. Its IUPAC name is (5E)-3-[(2-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione
• PubChem CID: 50864007
• Molecular Formula: C27H32FN3O3
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.24
• IUPAC Name: (5E)-3-[(2-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione
• SMILES: CCCN1c2cc(OC)c(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C27H32FN3O3/c1-6-11-31-23-14-24(34-5)19(12-20(23)17(2)15-27(31,3)4)13-22-25(32)30(26(33)29-22)16-18-9-7-8-10-21(18)28/h7-10,12-14,17H,6,11,15-16H2,1-5H3,(H,29,33)/b22-13+
• InChIKey: ISQNZHHFGXKNNU-LPYMAVHISA-N
• XLogP: 5.43
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione (CID 50864007) is (5E)-3-[(2-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione is CCCN1c2cc(OC)c(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5E)-3-[(2-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione?

The InChIKey is ISQNZHHFGXKNNU-LPYMAVHISA-N. The full InChI is InChI=1S/C27H32FN3O3/c1-6-11-31-23-14-24(34-5)19(12-20(23)17(2)15-27(31,3)4)13-22-25(32)30(26(33)29-22)16-18-9-7-8-10-21(18)28/h7-10,12-14,17H,6,11,15-16H2,1-5H3,(H,29,33)/b22-13+.

What are the key properties of (5E)-3-[(2-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione?

(5E)-3-[(2-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione has a molecular weight of 465.57 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 50864007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).