(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

C50H58N4O6 — CID 17038724

IUPAC(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
SMILESCOc1ccc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)N(CCCCCCN3C(=O)/C(=C\c4ccc(OC)c(OC)c4)N=C3c3ccc(C(C)(C)C)cc3)C2=O)cc1OC
InChIInChI=1S/C50H58N4O6/c1-49(2,3)37-21-17-35(18-22-37)45-51-39(29-33-15-25-41(57-7)43(31-33)59-9)47(55)53(45)27-13-11-12-14-28-54-46(36-19-23-38(24-20-36)50(4,5)6)52-40(48(54)56)30-34-16-26-42(58-8)44(32-34)60-10/h15-26,29-32H,11-14,27-28H2,1-10H3/b39-29-,40-30+
InChIKeyWEDIRZDACVRYMG-IHQGOOSRSA-N
MW811.04 g/mol
LogP9.84
Rot. Bonds15

About (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

(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 (PubChem CID 17038724) has the molecular formula C50H58N4O6 and a molecular weight of 811.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID17038724
Molecular FormulaC50H58N4O6
Molecular Weight811.04 g/mol
Exact Mass810.44
IUPAC Name(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
SMILESCOc1ccc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)N(CCCCCCN3C(=O)/C(=C\c4ccc(OC)c(OC)c4)N=C3c3ccc(C(C)(C)C)cc3)C2=O)cc1OC
InChIInChI=1S/C50H58N4O6/c1-49(2,3)37-21-17-35(18-22-37)45-51-39(29-33-15-25-41(57-7)43(31-33)59-9)47(55)53(45)27-13-11-12-14-28-54-46(36-19-23-38(24-20-36)50(4,5)6)52-40(48(54)56)30-34-16-26-42(58-8)44(32-34)60-10/h15-26,29-32H,11-14,27-28H2,1-10H3/b39-29-,40-30+
InChIKeyWEDIRZDACVRYMG-IHQGOOSRSA-N
XLogP9.84
TPSA102.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.04
LogP ≤ 59.84
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'}

Analyze (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 with MolForge

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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
(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
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
4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid
CID 3681343
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-[2-(4-chlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]ethyl acetate
CID 4015764
(5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one
CID 45105619
5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 1371884
(5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 45105660
[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate
CID 18527436
2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 9052018
2-(4-tert-butylphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 3602642

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)N(CCCCCCN3C(=O)/C(=C\c4ccc(OC)c(OC)c4)N=C3c3ccc(C(C)(C)C)cc3)C2=O)cc1OC.
What is the InChIKey of (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?
The InChIKey is WEDIRZDACVRYMG-IHQGOOSRSA-N. The full InChI is InChI=1S/C50H58N4O6/c1-49(2,3)37-21-17-35(18-22-37)45-51-39(29-33-15-25-41(57-7)43(31-33)59-9)47(55)53(45)27-13-11-12-14-28-54-46(36-19-23-38(24-20-36)50(4,5)6)52-40(48(54)56)30-34-16-26-42(58-8)44(32-34)60-10/h15-26,29-32H,11-14,27-28H2,1-10H3/b39-29-,40-30+.
What are the key properties of (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?
(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 has a molecular weight of 811.04 g/mol, XLogP of 9.84, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 17038724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).