4,4-bis(diethoxyphosphoryl)but-1-ynylbenzene

C18H28O6P2 — CID 10386365

IUPAC4,4-bis(diethoxyphosphoryl)but-1-ynylbenzene
SMILESCCOP(=O)(OCC)C(CC#Cc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C18H28O6P2/c1-5-21-25(19,22-6-2)18(26(20,23-7-3)24-8-4)16-12-15-17-13-10-9-11-14-17/h9-11,13-14,18H,5-8,16H2,1-4H3
InChIKeyZVSQVNYSCMLUDZ-UHFFFAOYSA-N
MW402.36 g/mol
LogP5.29
Rot. Bonds11

About 4,4-bis(diethoxyphosphoryl)but-1-ynylbenzene

4,4-bis(diethoxyphosphoryl)but-1-ynylbenzene (PubChem CID 10386365) has the molecular formula C18H28O6P2 and a molecular weight of 402.36 g/mol. Its IUPAC name is 4,4-bis(diethoxyphosphoryl)but-1-ynylbenzene.

Molecular Properties

Compound Name4,4-bis(diethoxyphosphoryl)but-1-ynylbenzene
PubChem CID10386365
Molecular FormulaC18H28O6P2
Molecular Weight402.36 g/mol
Exact Mass402.14
IUPAC Name4,4-bis(diethoxyphosphoryl)but-1-ynylbenzene
SMILESCCOP(=O)(OCC)C(CC#Cc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C18H28O6P2/c1-5-21-25(19,22-6-2)18(26(20,23-7-3)24-8-4)16-12-15-17-13-10-9-11-14-17/h9-11,13-14,18H,5-8,16H2,1-4H3
InChIKeyZVSQVNYSCMLUDZ-UHFFFAOYSA-N
XLogP5.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.36
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(diethoxyphosphoryl)but-1-ynylbenzene?
The IUPAC name of 4,4-bis(diethoxyphosphoryl)but-1-ynylbenzene (CID 10386365) is 4,4-bis(diethoxyphosphoryl)but-1-ynylbenzene.
What is the SMILES notation for 4,4-bis(diethoxyphosphoryl)but-1-ynylbenzene?
The canonical SMILES for 4,4-bis(diethoxyphosphoryl)but-1-ynylbenzene is CCOP(=O)(OCC)C(CC#Cc1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of 4,4-bis(diethoxyphosphoryl)but-1-ynylbenzene?
The InChIKey is ZVSQVNYSCMLUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6P2/c1-5-21-25(19,22-6-2)18(26(20,23-7-3)24-8-4)16-12-15-17-13-10-9-11-14-17/h9-11,13-14,18H,5-8,16H2,1-4H3.
What are the key properties of 4,4-bis(diethoxyphosphoryl)but-1-ynylbenzene?
4,4-bis(diethoxyphosphoryl)but-1-ynylbenzene has a molecular weight of 402.36 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(diethoxyphosphoryl)but-1-ynylbenzene is sourced from PubChem (CID 10386365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).