(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one

C34H39BrN2O3 — CID 46496790

IUPAC(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one
SMILESCCCCCCCCOc1ccc(N2C(=O)/C(=C/c3ccc(Br)cc3)N=C2c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C34H39BrN2O3/c1-3-5-7-8-9-10-24-40-31-21-17-29(18-22-31)37-33(27-13-19-30(20-14-27)39-23-6-4-2)36-32(34(37)38)25-26-11-15-28(35)16-12-26/h11-22,25H,3-10,23-24H2,1-2H3/b32-25-
InChIKeyOFWPTHSQBCIREN-MKCFTUBBSA-N
MW603.60 g/mol
LogP9.20
Rot. Bonds15

About (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one

(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one (PubChem CID 46496790) has the molecular formula C34H39BrN2O3 and a molecular weight of 603.60 g/mol. Its IUPAC name is (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one
PubChem CID46496790
Molecular FormulaC34H39BrN2O3
Molecular Weight603.60 g/mol
Exact Mass602.21
IUPAC Name(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one
SMILESCCCCCCCCOc1ccc(N2C(=O)/C(=C/c3ccc(Br)cc3)N=C2c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C34H39BrN2O3/c1-3-5-7-8-9-10-24-40-31-21-17-29(18-22-31)37-33(27-13-19-30(20-14-27)39-23-6-4-2)36-32(34(37)38)25-26-11-15-28(35)16-12-26/h11-22,25H,3-10,23-24H2,1-2H3/b32-25-
InChIKeyOFWPTHSQBCIREN-MKCFTUBBSA-N
XLogP9.20
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.60
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one?
The IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one (CID 46496790) is (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one?
The canonical SMILES for (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one is CCCCCCCCOc1ccc(N2C(=O)/C(=C/c3ccc(Br)cc3)N=C2c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one?
The InChIKey is OFWPTHSQBCIREN-MKCFTUBBSA-N. The full InChI is InChI=1S/C34H39BrN2O3/c1-3-5-7-8-9-10-24-40-31-21-17-29(18-22-31)37-33(27-13-19-30(20-14-27)39-23-6-4-2)36-32(34(37)38)25-26-11-15-28(35)16-12-26/h11-22,25H,3-10,23-24H2,1-2H3/b32-25-.
What are the key properties of (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one?
(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one has a molecular weight of 603.60 g/mol, XLogP of 9.20, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-bromophenyl)methylidene]-2-(4-butoxyphenyl)-3-(4-octoxyphenyl)imidazol-4-one is sourced from PubChem (CID 46496790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).