1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene

C19H33O5P — CID 90738647

IUPAC1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene
SMILESCCOP(=O)(Cc1cc(CCCOC)cc(CCCOC)c1)OCC
InChIInChI=1S/C19H33O5P/c1-5-23-25(20,24-6-2)16-19-14-17(9-7-11-21-3)13-18(15-19)10-8-12-22-4/h13-15H,5-12,16H2,1-4H3
InChIKeySVCRYKVAPVKUEK-UHFFFAOYSA-N
MW372.44 g/mol
LogP4.61
Rot. Bonds14

About 1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene

1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene (PubChem CID 90738647) has the molecular formula C19H33O5P and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene
PubChem CID90738647
Molecular FormulaC19H33O5P
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC Name1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene
SMILESCCOP(=O)(Cc1cc(CCCOC)cc(CCCOC)c1)OCC
InChIInChI=1S/C19H33O5P/c1-5-23-25(20,24-6-2)16-19-14-17(9-7-11-21-3)13-18(15-19)10-8-12-22-4/h13-15H,5-12,16H2,1-4H3
InChIKeySVCRYKVAPVKUEK-UHFFFAOYSA-N
XLogP4.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene (CID 90738647) is 1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene is CCOP(=O)(Cc1cc(CCCOC)cc(CCCOC)c1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene?
The InChIKey is SVCRYKVAPVKUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33O5P/c1-5-23-25(20,24-6-2)16-19-14-17(9-7-11-21-3)13-18(15-19)10-8-12-22-4/h13-15H,5-12,16H2,1-4H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene?
1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene has a molecular weight of 372.44 g/mol, XLogP of 4.61, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene is sourced from PubChem (CID 90738647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).