2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

C44H46N4O6 — CID 4874677

IUPAC2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
SMILESCCCCOc1ccc(C2=NC(=Cc3ccc(OC)cc3)C(=O)N2CCN2C(=O)C(=Cc3ccc(OC)cc3)N=C2c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C44H46N4O6/c1-5-7-27-53-37-21-13-33(14-22-37)41-45-39(29-31-9-17-35(51-3)18-10-31)43(49)47(41)25-26-48-42(34-15-23-38(24-16-34)54-28-8-6-2)46-40(44(48)50)30-32-11-19-36(52-4)20-12-32/h9-24,29-30H,5-8,25-28H2,1-4H3
InChIKeySIQZQQHZVAELMM-UHFFFAOYSA-N
MW726.87 g/mol
LogP8.02
Rot. Bonds17

About 2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (PubChem CID 4874677) has the molecular formula C44H46N4O6 and a molecular weight of 726.87 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
PubChem CID4874677
Molecular FormulaC44H46N4O6
Molecular Weight726.87 g/mol
Exact Mass726.34
IUPAC Name2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
SMILESCCCCOc1ccc(C2=NC(=Cc3ccc(OC)cc3)C(=O)N2CCN2C(=O)C(=Cc3ccc(OC)cc3)N=C2c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C44H46N4O6/c1-5-7-27-53-37-21-13-33(14-22-37)41-45-39(29-31-9-17-35(51-3)18-10-31)43(49)47(41)25-26-48-42(34-15-23-38(24-16-34)54-28-8-6-2)46-40(44(48)50)30-32-11-19-36(52-4)20-12-32/h9-24,29-30H,5-8,25-28H2,1-4H3
InChIKeySIQZQQHZVAELMM-UHFFFAOYSA-N
XLogP8.02
TPSA102.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(4-butoxyphenyl)-3-[2-[(4E)-2-(4-butoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one
CID 6532750
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
(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one
CID 46496790
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
2-(2-methoxyphenyl)-3-[6-[2-(2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 4874701
(5Z)-2-(2-bromophenyl)-3-[6-[(4E)-2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 6223611
2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 4874714
(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)imidazol-4-one
CID 126003616
(5Z)-2-(4-butoxyphenyl)-3-(4-butylphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one
CID 46494977
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-[(4E)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]ethyl]-2-phenylimidazol-4-one
CID 6532748
(3Z,6Z)-3-[(4-hexoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 67601643
(5Z)-2-(4-tert-butylphenyl)-3-[6-[(4E)-2-(4-tert-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one
CID 17038724

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of 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) is 2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for 2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for 2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is CCCCOc1ccc(C2=NC(=Cc3ccc(OC)cc3)C(=O)N2CCN2C(=O)C(=Cc3ccc(OC)cc3)N=C2c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The InChIKey is SIQZQQHZVAELMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N4O6/c1-5-7-27-53-37-21-13-33(14-22-37)41-45-39(29-31-9-17-35(51-3)18-10-31)43(49)47(41)25-26-48-42(34-15-23-38(24-16-34)54-28-8-6-2)46-40(44(48)50)30-32-11-19-36(52-4)20-12-32/h9-24,29-30H,5-8,25-28H2,1-4H3.
What are the key properties of 2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 726.87 g/mol, XLogP of 8.02, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 4874677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).