(5Z)-2-(4-butoxyphenyl)-3-(4-butylphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one

C32H37N3O2 — CID 46494977

IUPAC(5Z)-2-(4-butoxyphenyl)-3-(4-butylphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one
SMILESCCCCOc1ccc(C2=N/C(=C\c3ccc(N(C)C)cc3)C(=O)N2c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C32H37N3O2/c1-5-7-9-24-10-18-28(19-11-24)35-31(26-14-20-29(21-15-26)37-22-8-6-2)33-30(32(35)36)23-25-12-16-27(17-13-25)34(3)4/h10-21,23H,5-9,22H2,1-4H3/b30-23-
InChIKeyBXROQWIOGNXRFI-WMMMYUQOSA-N
MW495.67 g/mol
LogP7.11
Rot. Bonds11

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

(5Z)-2-(4-butoxyphenyl)-3-(4-butylphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one (PubChem CID 46494977) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is (5Z)-2-(4-butoxyphenyl)-3-(4-butylphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-butoxyphenyl)-3-(4-butylphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one
PubChem CID46494977
Molecular FormulaC32H37N3O2
Molecular Weight495.67 g/mol
Exact Mass495.29
IUPAC Name(5Z)-2-(4-butoxyphenyl)-3-(4-butylphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one
SMILESCCCCOc1ccc(C2=N/C(=C\c3ccc(N(C)C)cc3)C(=O)N2c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C32H37N3O2/c1-5-7-9-24-10-18-28(19-11-24)35-31(26-14-20-29(21-15-26)37-22-8-6-2)33-30(32(35)36)23-25-12-16-27(17-13-25)34(3)4/h10-21,23H,5-9,22H2,1-4H3/b30-23-
InChIKeyBXROQWIOGNXRFI-WMMMYUQOSA-N
XLogP7.11
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 57.11
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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Related Compounds

(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one
CID 46496790
5-benzylidene-3-(4-ethoxyphenyl)-2-phenylimidazol-4-one
CID 1003359
2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 4874677
(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)imidazol-4-one
CID 126003616
2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one
CID 4874676
N-methyl-N-[4-[(4E)-5-oxo-4-[(4-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]phenyl]acetamide
CID 26476935
3-[[4-(dimethylamino)phenyl]methylidene]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 3724923
3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413412
(5Z)-3-(4-bromophenyl)-5-[(4-bromophenyl)methylidene]-2-(4-methylphenyl)imidazol-4-one
CID 6066849
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-phenylimidazol-4-one
CID 46898573
1-(4-butylphenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582426
(4Z)-2-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 66811912

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-butoxyphenyl)-3-(4-butylphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one?
The IUPAC name of (5Z)-2-(4-butoxyphenyl)-3-(4-butylphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one (CID 46494977) is (5Z)-2-(4-butoxyphenyl)-3-(4-butylphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-2-(4-butoxyphenyl)-3-(4-butylphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-2-(4-butoxyphenyl)-3-(4-butylphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one is CCCCOc1ccc(C2=N/C(=C\c3ccc(N(C)C)cc3)C(=O)N2c2ccc(CCCC)cc2)cc1.
What is the InChIKey of (5Z)-2-(4-butoxyphenyl)-3-(4-butylphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one?
The InChIKey is BXROQWIOGNXRFI-WMMMYUQOSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-5-7-9-24-10-18-28(19-11-24)35-31(26-14-20-29(21-15-26)37-22-8-6-2)33-30(32(35)36)23-25-12-16-27(17-13-25)34(3)4/h10-21,23H,5-9,22H2,1-4H3/b30-23-.
What are the key properties of (5Z)-2-(4-butoxyphenyl)-3-(4-butylphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one?
(5Z)-2-(4-butoxyphenyl)-3-(4-butylphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one has a molecular weight of 495.67 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-butoxyphenyl)-3-(4-butylphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one is sourced from PubChem (CID 46494977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).