1,4-bis(diethoxyphosphorylmethyl)naphthalene

C20H30O6P2 — CID 11453115

IUPAC1,4-bis(diethoxyphosphorylmethyl)naphthalene
SMILESCCOP(=O)(Cc1ccc(CP(=O)(OCC)OCC)c2ccccc12)OCC
InChIInChI=1S/C20H30O6P2/c1-5-23-27(21,24-6-2)15-17-13-14-18(20-12-10-9-11-19(17)20)16-28(22,25-7-3)26-8-4/h9-14H,5-8,15-16H2,1-4H3
InChIKeyQUAKQKXAZBOYTI-UHFFFAOYSA-N
MW428.40 g/mol
LogP6.37
Rot. Bonds12

About 1,4-bis(diethoxyphosphorylmethyl)naphthalene

1,4-bis(diethoxyphosphorylmethyl)naphthalene (PubChem CID 11453115) has the molecular formula C20H30O6P2 and a molecular weight of 428.40 g/mol. Its IUPAC name is 1,4-bis(diethoxyphosphorylmethyl)naphthalene.

Molecular Properties

Compound Name1,4-bis(diethoxyphosphorylmethyl)naphthalene
PubChem CID11453115
Molecular FormulaC20H30O6P2
Molecular Weight428.40 g/mol
Exact Mass428.15
IUPAC Name1,4-bis(diethoxyphosphorylmethyl)naphthalene
SMILESCCOP(=O)(Cc1ccc(CP(=O)(OCC)OCC)c2ccccc12)OCC
InChIInChI=1S/C20H30O6P2/c1-5-23-27(21,24-6-2)15-17-13-14-18(20-12-10-9-11-19(17)20)16-28(22,25-7-3)26-8-4/h9-14H,5-8,15-16H2,1-4H3
InChIKeyQUAKQKXAZBOYTI-UHFFFAOYSA-N
XLogP6.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.40
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(diethoxyphosphorylmethyl)naphthalene?
The IUPAC name of 1,4-bis(diethoxyphosphorylmethyl)naphthalene (CID 11453115) is 1,4-bis(diethoxyphosphorylmethyl)naphthalene.
What is the SMILES notation for 1,4-bis(diethoxyphosphorylmethyl)naphthalene?
The canonical SMILES for 1,4-bis(diethoxyphosphorylmethyl)naphthalene is CCOP(=O)(Cc1ccc(CP(=O)(OCC)OCC)c2ccccc12)OCC.
What is the InChIKey of 1,4-bis(diethoxyphosphorylmethyl)naphthalene?
The InChIKey is QUAKQKXAZBOYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6P2/c1-5-23-27(21,24-6-2)15-17-13-14-18(20-12-10-9-11-19(17)20)16-28(22,25-7-3)26-8-4/h9-14H,5-8,15-16H2,1-4H3.
What are the key properties of 1,4-bis(diethoxyphosphorylmethyl)naphthalene?
1,4-bis(diethoxyphosphorylmethyl)naphthalene has a molecular weight of 428.40 g/mol, XLogP of 6.37, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(diethoxyphosphorylmethyl)naphthalene is sourced from PubChem (CID 11453115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).