(1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one

C23H29O6P3 — CID 139352463

IUPAC(1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one
SMILESCP(C)Oc1cccc(/C=C/C(=O)/C=C/c2cc(OP(C)(C)=O)cc(OP(C)(C)=O)c2)c1
InChIInChI=1S/C23H29O6P3/c1-30(2)27-21-9-7-8-18(14-21)10-12-20(24)13-11-19-15-22(28-31(3,4)25)17-23(16-19)29-32(5,6)26/h7-17H,1-6H3/b12-10+,13-11+
InChIKeyDHAMLEZYFSCDFU-DCIPZJNNSA-N
MW494.40 g/mol
LogP6.85
Rot. Bonds10

About (1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one

(1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one (PubChem CID 139352463) has the molecular formula C23H29O6P3 and a molecular weight of 494.40 g/mol. Its IUPAC name is (1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one
PubChem CID139352463
Molecular FormulaC23H29O6P3
Molecular Weight494.40 g/mol
Exact Mass494.12
IUPAC Name(1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one
SMILESCP(C)Oc1cccc(/C=C/C(=O)/C=C/c2cc(OP(C)(C)=O)cc(OP(C)(C)=O)c2)c1
InChIInChI=1S/C23H29O6P3/c1-30(2)27-21-9-7-8-18(14-21)10-12-20(24)13-11-19-15-22(28-31(3,4)25)17-23(16-19)29-32(5,6)26/h7-17H,1-6H3/b12-10+,13-11+
InChIKeyDHAMLEZYFSCDFU-DCIPZJNNSA-N
XLogP6.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one 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 (1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one (CID 139352463) is (1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one is CP(C)Oc1cccc(/C=C/C(=O)/C=C/c2cc(OP(C)(C)=O)cc(OP(C)(C)=O)c2)c1.
What is the InChIKey of (1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one?
The InChIKey is DHAMLEZYFSCDFU-DCIPZJNNSA-N. The full InChI is InChI=1S/C23H29O6P3/c1-30(2)27-21-9-7-8-18(14-21)10-12-20(24)13-11-19-15-22(28-31(3,4)25)17-23(16-19)29-32(5,6)26/h7-17H,1-6H3/b12-10+,13-11+.
What are the key properties of (1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one?
(1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one has a molecular weight of 494.40 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[3,5-bis(dimethylphosphoryloxy)phenyl]-5-(3-dimethylphosphanyloxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 139352463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).