2-diethoxyphosphoryl-1-methoxy-4-methyl-3-phenylbenzene

C18H23O4P — CID 58067281

IUPAC2-diethoxyphosphoryl-1-methoxy-4-methyl-3-phenylbenzene
SMILESCCOP(=O)(OCC)c1c(OC)ccc(C)c1-c1ccccc1
InChIInChI=1S/C18H23O4P/c1-5-21-23(19,22-6-2)18-16(20-4)13-12-14(3)17(18)15-10-8-7-9-11-15/h7-13H,5-6H2,1-4H3
InChIKeyIFJBMAPGIKMYNV-UHFFFAOYSA-N
MW334.35 g/mol
LogP4.56
Rot. Bonds7

About 2-diethoxyphosphoryl-1-methoxy-4-methyl-3-phenylbenzene

2-diethoxyphosphoryl-1-methoxy-4-methyl-3-phenylbenzene (PubChem CID 58067281) has the molecular formula C18H23O4P and a molecular weight of 334.35 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-1-methoxy-4-methyl-3-phenylbenzene.

Molecular Properties

Compound Name2-diethoxyphosphoryl-1-methoxy-4-methyl-3-phenylbenzene
PubChem CID58067281
Molecular FormulaC18H23O4P
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name2-diethoxyphosphoryl-1-methoxy-4-methyl-3-phenylbenzene
SMILESCCOP(=O)(OCC)c1c(OC)ccc(C)c1-c1ccccc1
InChIInChI=1S/C18H23O4P/c1-5-21-23(19,22-6-2)18-16(20-4)13-12-14(3)17(18)15-10-8-7-9-11-15/h7-13H,5-6H2,1-4H3
InChIKeyIFJBMAPGIKMYNV-UHFFFAOYSA-N
XLogP4.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-1-methoxy-4-methyl-3-phenylbenzene?
The IUPAC name of 2-diethoxyphosphoryl-1-methoxy-4-methyl-3-phenylbenzene (CID 58067281) is 2-diethoxyphosphoryl-1-methoxy-4-methyl-3-phenylbenzene.
What is the SMILES notation for 2-diethoxyphosphoryl-1-methoxy-4-methyl-3-phenylbenzene?
The canonical SMILES for 2-diethoxyphosphoryl-1-methoxy-4-methyl-3-phenylbenzene is CCOP(=O)(OCC)c1c(OC)ccc(C)c1-c1ccccc1.
What is the InChIKey of 2-diethoxyphosphoryl-1-methoxy-4-methyl-3-phenylbenzene?
The InChIKey is IFJBMAPGIKMYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23O4P/c1-5-21-23(19,22-6-2)18-16(20-4)13-12-14(3)17(18)15-10-8-7-9-11-15/h7-13H,5-6H2,1-4H3.
What are the key properties of 2-diethoxyphosphoryl-1-methoxy-4-methyl-3-phenylbenzene?
2-diethoxyphosphoryl-1-methoxy-4-methyl-3-phenylbenzene has a molecular weight of 334.35 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-1-methoxy-4-methyl-3-phenylbenzene is sourced from PubChem (CID 58067281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).