(2-diethoxyphosphoryl-4,4-diethoxybutyl)benzene

C18H31O5P — CID 2773701

IUPAC(2-diethoxyphosphoryl-4,4-diethoxybutyl)benzene
SMILESCCOC(CC(Cc1ccccc1)P(=O)(OCC)OCC)OCC
InChIInChI=1S/C18H31O5P/c1-5-20-18(21-6-2)15-17(14-16-12-10-9-11-13-16)24(19,22-7-3)23-8-4/h9-13,17-18H,5-8,14-15H2,1-4H3
InChIKeyYTUGDFXSYQEFLV-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.65
Rot. Bonds13

About (2-diethoxyphosphoryl-4,4-diethoxybutyl)benzene

(2-diethoxyphosphoryl-4,4-diethoxybutyl)benzene (PubChem CID 2773701) has the molecular formula C18H31O5P and a molecular weight of 358.42 g/mol. Its IUPAC name is (2-diethoxyphosphoryl-4,4-diethoxybutyl)benzene.

Molecular Properties

Compound Name(2-diethoxyphosphoryl-4,4-diethoxybutyl)benzene
PubChem CID2773701
Molecular FormulaC18H31O5P
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Name(2-diethoxyphosphoryl-4,4-diethoxybutyl)benzene
SMILESCCOC(CC(Cc1ccccc1)P(=O)(OCC)OCC)OCC
InChIInChI=1S/C18H31O5P/c1-5-20-18(21-6-2)15-17(14-16-12-10-9-11-13-16)24(19,22-7-3)23-8-4/h9-13,17-18H,5-8,14-15H2,1-4H3
InChIKeyYTUGDFXSYQEFLV-UHFFFAOYSA-N
XLogP4.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2-diethoxyphosphoryl-4,4-diethoxybutyl)benzene 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 (2-diethoxyphosphoryl-4,4-diethoxybutyl)benzene?
The IUPAC name of (2-diethoxyphosphoryl-4,4-diethoxybutyl)benzene (CID 2773701) is (2-diethoxyphosphoryl-4,4-diethoxybutyl)benzene.
What is the SMILES notation for (2-diethoxyphosphoryl-4,4-diethoxybutyl)benzene?
The canonical SMILES for (2-diethoxyphosphoryl-4,4-diethoxybutyl)benzene is CCOC(CC(Cc1ccccc1)P(=O)(OCC)OCC)OCC.
What is the InChIKey of (2-diethoxyphosphoryl-4,4-diethoxybutyl)benzene?
The InChIKey is YTUGDFXSYQEFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O5P/c1-5-20-18(21-6-2)15-17(14-16-12-10-9-11-13-16)24(19,22-7-3)23-8-4/h9-13,17-18H,5-8,14-15H2,1-4H3.
What are the key properties of (2-diethoxyphosphoryl-4,4-diethoxybutyl)benzene?
(2-diethoxyphosphoryl-4,4-diethoxybutyl)benzene has a molecular weight of 358.42 g/mol, XLogP of 4.65, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-diethoxyphosphoryl-4,4-diethoxybutyl)benzene is sourced from PubChem (CID 2773701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).