3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate

C24H26Cl2O4Se — CID 134925812

IUPAC3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCC[Se](Cl)(Cl)CCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H26Cl2O4Se/c25-31(26,19-7-17-29-23(27)15-13-21-9-3-1-4-10-21)20-8-18-30-24(28)16-14-22-11-5-2-6-12-22/h1-6,9-16H,7-8,17-20H2/b15-13+,16-14+
InChIKeyMFZMOBWHHYIHEK-WXUKJITCSA-N
MW528.33 g/mol
LogP6.20
Rot. Bonds12

About 3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate

3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate (PubChem CID 134925812) has the molecular formula C24H26Cl2O4Se and a molecular weight of 528.33 g/mol. Its IUPAC name is 3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate
PubChem CID134925812
Molecular FormulaC24H26Cl2O4Se
Molecular Weight528.33 g/mol
Exact Mass528.04
IUPAC Name3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCC[Se](Cl)(Cl)CCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H26Cl2O4Se/c25-31(26,19-7-17-29-23(27)15-13-21-9-3-1-4-10-21)20-8-18-30-24(28)16-14-22-11-5-2-6-12-22/h1-6,9-16H,7-8,17-20H2/b15-13+,16-14+
InChIKeyMFZMOBWHHYIHEK-WXUKJITCSA-N
XLogP6.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.33
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-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

Related Compounds

3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
6-aminohexyl (E)-3-phenylprop-2-enoate;hydrochloride
CID 19066595
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
4-(dimethylamino)butyl (E)-3-phenylprop-2-enoate
CID 21249779
4-(dimethylamino)butyl 3-phenylprop-2-enoate
CID 70229404
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
7-cyclopropylheptyl (E)-3-phenylprop-2-enoate
CID 21445840

Frequently Asked Questions

What is the IUPAC name of 3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate (CID 134925812) is 3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCCC[Se](Cl)(Cl)CCCOC(=O)/C=C/c1ccccc1.
What is the InChIKey of 3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate?
The InChIKey is MFZMOBWHHYIHEK-WXUKJITCSA-N. The full InChI is InChI=1S/C24H26Cl2O4Se/c25-31(26,19-7-17-29-23(27)15-13-21-9-3-1-4-10-21)20-8-18-30-24(28)16-14-22-11-5-2-6-12-22/h1-6,9-16H,7-8,17-20H2/b15-13+,16-14+.
What are the key properties of 3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate?
3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate has a molecular weight of 528.33 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 134925812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).