1-(diethoxyphosphorylmethyl)-4-methylbenzene

C12H19O3P — CID 3050

IUPAC1-(diethoxyphosphorylmethyl)-4-methylbenzene
SMILESCCOP(=O)(Cc1ccc(C)cc1)OCC
InChIInChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyQKGBKPZAXXBLJE-UHFFFAOYSA-N
MW242.25 g/mol
LogP3.76
Rot. Bonds6

About 1-(diethoxyphosphorylmethyl)-4-methylbenzene

1-(diethoxyphosphorylmethyl)-4-methylbenzene (PubChem CID 3050) has the molecular formula C12H19O3P and a molecular weight of 242.25 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-4-methylbenzene
PubChem CID3050
Molecular FormulaC12H19O3P
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name1-(diethoxyphosphorylmethyl)-4-methylbenzene
SMILESCCOP(=O)(Cc1ccc(C)cc1)OCC
InChIInChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyQKGBKPZAXXBLJE-UHFFFAOYSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Iprobenfos
CID 33294
Diethyl benzylphosphonate
CID 14122
Kitazin
CID 25834
Dibutyl P-(phenylmethyl)phosphonate
CID 123200
Phosphonic acid, P,P'-(1,4-phenylenebis(methylene))bis-, P,P,P',P'-tetraethyl ester
CID 78303
Bis(1-Methylethyl) [2-(Sulfanylmethyl)phenyl]phosphonate
CID 46173032
O-Butyl S-ethyl S-(phenylmethyl) phosphorodithioate
CID 93117
Diethyl P-(1-phenylethyl)phosphonate
CID 99789
beta-Styrenephosphonic acid, dioctyl ester
CID 5381006
Phosphonic acid, tolyl-, diethyl ester
CID 206739
Diethyl (4-Cyanobenzyl)phosphonate
CID 241438
Phosphonic acid, (2-phenylethenyl)-
CID 1551268

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)-4-methylbenzene?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-4-methylbenzene (CID 3050) is 1-(diethoxyphosphorylmethyl)-4-methylbenzene.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-4-methylbenzene?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-4-methylbenzene is CCOP(=O)(Cc1ccc(C)cc1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-4-methylbenzene?
The InChIKey is QKGBKPZAXXBLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-4-methylbenzene?
1-(diethoxyphosphorylmethyl)-4-methylbenzene has a molecular weight of 242.25 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-4-methylbenzene is sourced from PubChem (CID 3050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).