(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

C46H50N4O8 — CID 6532750

IUPAC(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
SMILESCCCCOc1ccc(C2=N/C(=C\c3ccc(OC)c(OC)c3)C(=O)N2CCN2C(=O)/C(=C\c3ccc(OC)c(OC)c3)N=C2c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C46H50N4O8/c1-7-9-25-57-35-17-13-33(14-18-35)43-47-37(27-31-11-21-39(53-3)41(29-31)55-5)45(51)49(43)23-24-50-44(34-15-19-36(20-16-34)58-26-10-8-2)48-38(46(50)52)28-32-12-22-40(54-4)42(30-32)56-6/h11-22,27-30H,7-10,23-26H2,1-6H3/b37-27-,38-28+
InChIKeyRFRQOPRTGINTOV-PUGPZDGCSA-N
MW786.93 g/mol
LogP8.04
Rot. Bonds19

About (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

(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 (PubChem CID 6532750) has the molecular formula C46H50N4O8 and a molecular weight of 786.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6532750
Molecular FormulaC46H50N4O8
Molecular Weight786.93 g/mol
Exact Mass786.36
IUPAC Name(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
SMILESCCCCOc1ccc(C2=N/C(=C\c3ccc(OC)c(OC)c3)C(=O)N2CCN2C(=O)/C(=C\c3ccc(OC)c(OC)c3)N=C2c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C46H50N4O8/c1-7-9-25-57-35-17-13-33(14-18-35)43-47-37(27-31-11-21-39(53-3)41(29-31)55-5)45(51)49(43)23-24-50-44(34-15-19-36(20-16-34)58-26-10-8-2)48-38(46(50)52)28-32-12-22-40(54-4)42(30-32)56-6/h11-22,27-30H,7-10,23-26H2,1-6H3/b37-27-,38-28+
InChIKeyRFRQOPRTGINTOV-PUGPZDGCSA-N
XLogP8.04
TPSA120.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.93
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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)-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
(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 170458914
(5Z)-2-(2-bromophenyl)-3-[6-[(4E)-2-(2-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one
CID 6223613
(4Z)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312672
5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 1371884
2-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate
CID 4015764
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imidazol-4-one
CID 1392036
(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 126010683
(4E)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2436579
2-(4-butoxyphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4089325

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCOc1ccc(C2=N/C(=C\c3ccc(OC)c(OC)c3)C(=O)N2CCN2C(=O)/C(=C\c3ccc(OC)c(OC)c3)N=C2c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is RFRQOPRTGINTOV-PUGPZDGCSA-N. The full InChI is InChI=1S/C46H50N4O8/c1-7-9-25-57-35-17-13-33(14-18-35)43-47-37(27-31-11-21-39(53-3)41(29-31)55-5)45(51)49(43)23-24-50-44(34-15-19-36(20-16-34)58-26-10-8-2)48-38(46(50)52)28-32-12-22-40(54-4)42(30-32)56-6/h11-22,27-30H,7-10,23-26H2,1-6H3/b37-27-,38-28+.
What are the key properties of (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?
(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 has a molecular weight of 786.93 g/mol, XLogP of 8.04, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6532750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).