methyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate

C28H28O4Se — CID 11613112

IUPACmethyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate
SMILESCOC(=O)/C=C/C(CC[Se]c1ccccc1)=C(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C28H28O4Se/c1-30-24-14-9-21(10-15-24)28(22-11-16-25(31-2)17-12-22)23(13-18-27(29)32-3)19-20-33-26-7-5-4-6-8-26/h4-18H,19-20H2,1-3H3/b18-13+
InChIKeyHPBOMOVKQDJBCO-QGOAFFKASA-N
MW507.49 g/mol
LogP5.07
Rot. Bonds10

About methyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate

methyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate (PubChem CID 11613112) has the molecular formula C28H28O4Se and a molecular weight of 507.49 g/mol. Its IUPAC name is methyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate
PubChem CID11613112
Molecular FormulaC28H28O4Se
Molecular Weight507.49 g/mol
Exact Mass508.12
IUPAC Namemethyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate
SMILESCOC(=O)/C=C/C(CC[Se]c1ccccc1)=C(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C28H28O4Se/c1-30-24-14-9-21(10-15-24)28(22-11-16-25(31-2)17-12-22)23(13-18-27(29)32-3)19-20-33-26-7-5-4-6-8-26/h4-18H,19-20H2,1-3H3/b18-13+
InChIKeyHPBOMOVKQDJBCO-QGOAFFKASA-N
XLogP5.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate?
The IUPAC name of methyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate (CID 11613112) is methyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate.
What is the SMILES notation for methyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate?
The canonical SMILES for methyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate is COC(=O)/C=C/C(CC[Se]c1ccccc1)=C(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of methyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate?
The InChIKey is HPBOMOVKQDJBCO-QGOAFFKASA-N. The full InChI is InChI=1S/C28H28O4Se/c1-30-24-14-9-21(10-15-24)28(22-11-16-25(31-2)17-12-22)23(13-18-27(29)32-3)19-20-33-26-7-5-4-6-8-26/h4-18H,19-20H2,1-3H3/b18-13+.
What are the key properties of methyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate?
methyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate has a molecular weight of 507.49 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[bis(4-methoxyphenyl)methylidene]-6-phenylselanylhex-2-enoate is sourced from PubChem (CID 11613112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).