1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene

C18H27BrO6P2 — CID 102126410

IUPAC1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene
SMILESCCOP(=O)(OCC)C(=C/C=C/c1cccc(Br)c1)P(=O)(OCC)OCC
InChIInChI=1S/C18H27BrO6P2/c1-5-22-26(20,23-6-2)18(27(21,24-7-3)25-8-4)14-10-12-16-11-9-13-17(19)15-16/h9-15H,5-8H2,1-4H3/b12-10+
InChIKeyFOVUMTVHTZVHAM-ZRDIBKRKSA-N
MW481.26 g/mol
LogP6.84
Rot. Bonds12

About 1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene

1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene (PubChem CID 102126410) has the molecular formula C18H27BrO6P2 and a molecular weight of 481.26 g/mol. Its IUPAC name is 1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene.

Molecular Properties

Compound Name1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene
PubChem CID102126410
Molecular FormulaC18H27BrO6P2
Molecular Weight481.26 g/mol
Exact Mass480.05
IUPAC Name1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene
SMILESCCOP(=O)(OCC)C(=C/C=C/c1cccc(Br)c1)P(=O)(OCC)OCC
InChIInChI=1S/C18H27BrO6P2/c1-5-22-26(20,23-6-2)18(27(21,24-7-3)25-8-4)14-10-12-16-11-9-13-17(19)15-16/h9-15H,5-8H2,1-4H3/b12-10+
InChIKeyFOVUMTVHTZVHAM-ZRDIBKRKSA-N
XLogP6.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.26
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene?
The IUPAC name of 1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene (CID 102126410) is 1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene.
What is the SMILES notation for 1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene?
The canonical SMILES for 1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene is CCOP(=O)(OCC)C(=C/C=C/c1cccc(Br)c1)P(=O)(OCC)OCC.
What is the InChIKey of 1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene?
The InChIKey is FOVUMTVHTZVHAM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H27BrO6P2/c1-5-22-26(20,23-6-2)18(27(21,24-7-3)25-8-4)14-10-12-16-11-9-13-17(19)15-16/h9-15H,5-8H2,1-4H3/b12-10+.
What are the key properties of 1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene?
1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene has a molecular weight of 481.26 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-4,4-bis(diethoxyphosphoryl)buta-1,3-dienyl]-3-bromobenzene is sourced from PubChem (CID 102126410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).