(4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene

C17H28O6P2 — CID 87872148

IUPAC(4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene
SMILESCCOC(CCCOCc1ccccc1)(P=O)P(=O)(OCC)OCC
InChIInChI=1S/C17H28O6P2/c1-4-21-17(24-18,25(19,22-5-2)23-6-3)13-10-14-20-15-16-11-8-7-9-12-16/h7-9,11-12H,4-6,10,13-15H2,1-3H3
InChIKeyRRAWWQBLAKYULG-UHFFFAOYSA-N
MW390.35 g/mol
LogP5.23
Rot. Bonds14

About (4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene

(4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene (PubChem CID 87872148) has the molecular formula C17H28O6P2 and a molecular weight of 390.35 g/mol. Its IUPAC name is (4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene.

Molecular Properties

Compound Name(4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene
PubChem CID87872148
Molecular FormulaC17H28O6P2
Molecular Weight390.35 g/mol
Exact Mass390.14
IUPAC Name(4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene
SMILESCCOC(CCCOCc1ccccc1)(P=O)P(=O)(OCC)OCC
InChIInChI=1S/C17H28O6P2/c1-4-21-17(24-18,25(19,22-5-2)23-6-3)13-10-14-20-15-16-11-8-7-9-12-16/h7-9,11-12H,4-6,10,13-15H2,1-3H3
InChIKeyRRAWWQBLAKYULG-UHFFFAOYSA-N
XLogP5.23
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
[[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene
CID 22392102
(1S)-1-diethoxyphosphoryl-3-phenylmethoxypropan-1-ol
CID 134942131
2-[4-(4-diethoxyphosphoryl-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethylbenzene
CID 138624959
[[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene
CID 22392105
butoxymethylbenzene;ethane
CID 145341806
2-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one
CID 102131379
2-diethoxyphosphoryl-3-(2-phenylmethoxyethyl)cyclopent-2-en-1-one
CID 102131378
aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate)
CID 101266598
lithium;butoxymethylbenzene;hydride
CID 175482454
acetic acid;butoxymethylbenzene
CID 139463153
(4S,5R)-2-diethoxyphosphoryl-5-hydroxy-4-methyl-8-phenylmethoxyoctan-3-one
CID 134863694

Frequently Asked Questions

What is the IUPAC name of (4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene?
The IUPAC name of (4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene (CID 87872148) is (4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene.
What is the SMILES notation for (4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene?
The canonical SMILES for (4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene is CCOC(CCCOCc1ccccc1)(P=O)P(=O)(OCC)OCC.
What is the InChIKey of (4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene?
The InChIKey is RRAWWQBLAKYULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6P2/c1-4-21-17(24-18,25(19,22-5-2)23-6-3)13-10-14-20-15-16-11-8-7-9-12-16/h7-9,11-12H,4-6,10,13-15H2,1-3H3.
What are the key properties of (4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene?
(4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene has a molecular weight of 390.35 g/mol, XLogP of 5.23, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene is sourced from PubChem (CID 87872148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).