(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)-3-(4-pentoxyphenyl)imidazol-4-one

C29H30FN3O2 — CID 46494993

IUPAC(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)-3-(4-pentoxyphenyl)imidazol-4-one
SMILESCCCCCOc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)N=C2c2ccccc2F)cc1
InChIInChI=1S/C29H30FN3O2/c1-4-5-8-19-35-24-17-15-23(16-18-24)33-28(25-9-6-7-10-26(25)30)31-27(29(33)34)20-21-11-13-22(14-12-21)32(2)3/h6-7,9-18,20H,4-5,8,19H2,1-3H3/b27-20-
InChIKeyMSSQQFNCLJZXON-OOAXWGSJSA-N
MW471.58 g/mol
LogP6.30
Rot. Bonds9

About (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)-3-(4-pentoxyphenyl)imidazol-4-one

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)-3-(4-pentoxyphenyl)imidazol-4-one (PubChem CID 46494993) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)-3-(4-pentoxyphenyl)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)-3-(4-pentoxyphenyl)imidazol-4-one
PubChem CID46494993
Molecular FormulaC29H30FN3O2
Molecular Weight471.58 g/mol
Exact Mass471.23
IUPAC Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)-3-(4-pentoxyphenyl)imidazol-4-one
SMILESCCCCCOc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)N=C2c2ccccc2F)cc1
InChIInChI=1S/C29H30FN3O2/c1-4-5-8-19-35-24-17-15-23(16-18-24)33-28(25-9-6-7-10-26(25)30)31-27(29(33)34)20-21-11-13-22(14-12-21)32(2)3/h6-7,9-18,20H,4-5,8,19H2,1-3H3/b27-20-
InChIKeyMSSQQFNCLJZXON-OOAXWGSJSA-N
XLogP6.30
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)-3-(4-pentoxyphenyl)imidazol-4-one?
The IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)-3-(4-pentoxyphenyl)imidazol-4-one (CID 46494993) is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)-3-(4-pentoxyphenyl)imidazol-4-one.
What is the SMILES notation for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)-3-(4-pentoxyphenyl)imidazol-4-one?
The canonical SMILES for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)-3-(4-pentoxyphenyl)imidazol-4-one is CCCCCOc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)N=C2c2ccccc2F)cc1.
What is the InChIKey of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)-3-(4-pentoxyphenyl)imidazol-4-one?
The InChIKey is MSSQQFNCLJZXON-OOAXWGSJSA-N. The full InChI is InChI=1S/C29H30FN3O2/c1-4-5-8-19-35-24-17-15-23(16-18-24)33-28(25-9-6-7-10-26(25)30)31-27(29(33)34)20-21-11-13-22(14-12-21)32(2)3/h6-7,9-18,20H,4-5,8,19H2,1-3H3/b27-20-.
What are the key properties of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)-3-(4-pentoxyphenyl)imidazol-4-one?
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)-3-(4-pentoxyphenyl)imidazol-4-one has a molecular weight of 471.58 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)-3-(4-pentoxyphenyl)imidazol-4-one is sourced from PubChem (CID 46494993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).