1-(diphenylphosphorylmethyl)-4-ethylbenzene

C21H21OP — CID 160537726

IUPAC1-(diphenylphosphorylmethyl)-4-ethylbenzene
SMILESCCc1ccc(CP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H21OP/c1-2-18-13-15-19(16-14-18)17-23(22,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16H,2,17H2,1H3
InChIKeyQWJLVRFEWFDCAB-UHFFFAOYSA-N
MW320.37 g/mol
LogP4.76
Rot. Bonds5

About 1-(diphenylphosphorylmethyl)-4-ethylbenzene

1-(diphenylphosphorylmethyl)-4-ethylbenzene (PubChem CID 160537726) has the molecular formula C21H21OP and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-(diphenylphosphorylmethyl)-4-ethylbenzene.

Molecular Properties

Compound Name1-(diphenylphosphorylmethyl)-4-ethylbenzene
PubChem CID160537726
Molecular FormulaC21H21OP
Molecular Weight320.37 g/mol
Exact Mass320.13
IUPAC Name1-(diphenylphosphorylmethyl)-4-ethylbenzene
SMILESCCc1ccc(CP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H21OP/c1-2-18-13-15-19(16-14-18)17-23(22,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16H,2,17H2,1H3
InChIKeyQWJLVRFEWFDCAB-UHFFFAOYSA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-(diphenylphosphorylmethyl)benzene
CID 14941259
(4-ethylphenyl)-phenylphosphinic acid
CID 141028153
1-[[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]methyl]-4-(diphenylphosphorylmethyl)benzene
CID 147580764
ethylcyclodecapentaene
CID 90861705
1-(diphenylphosphorylmethyl)-2,3,4,5,6-pentamethylbenzene
CID 2776719
alumane;1,4-diethylbenzene
CID 174296012
1-bromo-3-(diphenylphosphorylmethyl)benzene
CID 172848194
sulfanium ethylbenzene
CID 22726309
ethane;ethylbenzene
CID 90887003
ethylbenzene;molybdenum
CID 161189179
2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole
CID 102311609
1,3-bis[ethyl(phenyl)phosphoryl]benzene
CID 59816903

Frequently Asked Questions

What is the IUPAC name of 1-(diphenylphosphorylmethyl)-4-ethylbenzene?
The IUPAC name of 1-(diphenylphosphorylmethyl)-4-ethylbenzene (CID 160537726) is 1-(diphenylphosphorylmethyl)-4-ethylbenzene.
What is the SMILES notation for 1-(diphenylphosphorylmethyl)-4-ethylbenzene?
The canonical SMILES for 1-(diphenylphosphorylmethyl)-4-ethylbenzene is CCc1ccc(CP(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(diphenylphosphorylmethyl)-4-ethylbenzene?
The InChIKey is QWJLVRFEWFDCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21OP/c1-2-18-13-15-19(16-14-18)17-23(22,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16H,2,17H2,1H3.
What are the key properties of 1-(diphenylphosphorylmethyl)-4-ethylbenzene?
1-(diphenylphosphorylmethyl)-4-ethylbenzene has a molecular weight of 320.37 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diphenylphosphorylmethyl)-4-ethylbenzene is sourced from PubChem (CID 160537726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).