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

C48H54N4O6 — CID 4874676

IUPAC2-(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
SMILESCCCCOc1ccc(C2=NC(=Cc3ccc(OC(C)C)cc3)C(=O)N2CCN2C(=O)C(=Cc3ccc(OC(C)C)cc3)N=C2c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C48H54N4O6/c1-7-9-29-55-39-23-15-37(16-24-39)45-49-43(31-35-11-19-41(20-12-35)57-33(3)4)47(53)51(45)27-28-52-46(38-17-25-40(26-18-38)56-30-10-8-2)50-44(48(52)54)32-36-13-21-42(22-14-36)58-34(5)6/h11-26,31-34H,7-10,27-30H2,1-6H3
InChIKeyDVXFTLOOLSJUTE-UHFFFAOYSA-N
MW782.98 g/mol
LogP9.58
Rot. Bonds19

About 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

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 (PubChem CID 4874676) has the molecular formula C48H54N4O6 and a molecular weight of 782.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID4874676
Molecular FormulaC48H54N4O6
Molecular Weight782.98 g/mol
Exact Mass782.40
IUPAC Name2-(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
SMILESCCCCOc1ccc(C2=NC(=Cc3ccc(OC(C)C)cc3)C(=O)N2CCN2C(=O)C(=Cc3ccc(OC(C)C)cc3)N=C2c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C48H54N4O6/c1-7-9-29-55-39-23-15-37(16-24-39)45-49-43(31-35-11-19-41(20-12-35)57-33(3)4)47(53)51(45)27-28-52-46(38-17-25-40(26-18-38)56-30-10-8-2)50-44(48(52)54)32-36-13-21-42(22-14-36)58-34(5)6/h11-26,31-34H,7-10,27-30H2,1-6H3
InChIKeyDVXFTLOOLSJUTE-UHFFFAOYSA-N
XLogP9.58
TPSA102.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.98
LogP ≤ 59.58
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

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
(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-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one
CID 6223546
(5Z)-2-(2,4-dichlorophenyl)-3-[6-[(4E)-2-(2,4-dichlorophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]hexyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one
CID 6223588
(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one
CID 46496790
(5Z)-2-(4-butoxyphenyl)-3-(4-butylphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazol-4-one
CID 46494977
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668255
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
(5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258601
(5Z)-3-butyl-2-[4-[(4Z)-1-butyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]piperazin-1-yl]-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one
CID 71540482
(4E)-2-ethyl-4-[(4-propan-2-yloxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895029
1-propan-2-yloxy-4-propoxybenzene
CID 57276091

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1ccc(C2=NC(=Cc3ccc(OC(C)C)cc3)C(=O)N2CCN2C(=O)C(=Cc3ccc(OC(C)C)cc3)N=C2c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is DVXFTLOOLSJUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N4O6/c1-7-9-29-55-39-23-15-37(16-24-39)45-49-43(31-35-11-19-41(20-12-35)57-33(3)4)47(53)51(45)27-28-52-46(38-17-25-40(26-18-38)56-30-10-8-2)50-44(48(52)54)32-36-13-21-42(22-14-36)58-34(5)6/h11-26,31-34H,7-10,27-30H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 782.98 g/mol, XLogP of 9.58, 19 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)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 4874676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).