2-[[chloro(ethoxy)phosphoryl]methyl]-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene

C24H34ClO3P — CID 54536279

IUPAC2-[[chloro(ethoxy)phosphoryl]methyl]-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCCOP(=O)(Cl)Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C24H34ClO3P/c1-7-28-29(25,26)17-20-15-21(24(5,6)18-23(2,3)4)13-14-22(20)27-16-19-11-9-8-10-12-19/h8-15H,7,16-18H2,1-6H3
InChIKeyYZZQOEHSJUTWTG-UHFFFAOYSA-N
MW436.96 g/mol
LogP7.95
Rot. Bonds9

About 2-[[chloro(ethoxy)phosphoryl]methyl]-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene

2-[[chloro(ethoxy)phosphoryl]methyl]-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene (PubChem CID 54536279) has the molecular formula C24H34ClO3P and a molecular weight of 436.96 g/mol. Its IUPAC name is 2-[[chloro(ethoxy)phosphoryl]methyl]-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene.

Molecular Properties

Compound Name2-[[chloro(ethoxy)phosphoryl]methyl]-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
PubChem CID54536279
Molecular FormulaC24H34ClO3P
Molecular Weight436.96 g/mol
Exact Mass436.19
IUPAC Name2-[[chloro(ethoxy)phosphoryl]methyl]-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCCOP(=O)(Cl)Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C24H34ClO3P/c1-7-28-29(25,26)17-20-15-21(24(5,6)18-23(2,3)4)13-14-22(20)27-16-19-11-9-8-10-12-19/h8-15H,7,16-18H2,1-6H3
InChIKeyYZZQOEHSJUTWTG-UHFFFAOYSA-N
XLogP7.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 57.95
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

[chloro(ethoxy)phosphoryl]methylbenzene
CID 12634157
1-(2,2-dimethylpropyl)-2-phenylmethoxybenzene
CID 59836559
1-tert-butyl-4-[(2-ethylphenoxy)methyl]benzene
CID 60627116
(R)-diethoxyphosphoryl-(3-ethoxy-4-phenylmethoxyphenyl)methanamine
CID 171192302
2-bromo-4-tert-butyl-1-phenylmethoxybenzene
CID 15152030
1-tert-butyl-2-[(5-tert-butyl-2-phenylmethoxyphenyl)methoxymethyl]-5-(chloromethyl)-4-phenylmethoxybenzene
CID 146799719
2-(3-chloro-4-phenylmethoxyphenyl)propan-2-amine
CID 117441509
1-diethoxyphosphoryl-4-methyl-2-phenylmethoxybenzene
CID 90989382
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropan-1-ol
CID 59544164
1-(2-phenylmethoxyethoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 58676284
(S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine
CID 171191970

Frequently Asked Questions

What is the IUPAC name of 2-[[chloro(ethoxy)phosphoryl]methyl]-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The IUPAC name of 2-[[chloro(ethoxy)phosphoryl]methyl]-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene (CID 54536279) is 2-[[chloro(ethoxy)phosphoryl]methyl]-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene.
What is the SMILES notation for 2-[[chloro(ethoxy)phosphoryl]methyl]-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The canonical SMILES for 2-[[chloro(ethoxy)phosphoryl]methyl]-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene is CCOP(=O)(Cl)Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCc1ccccc1.
What is the InChIKey of 2-[[chloro(ethoxy)phosphoryl]methyl]-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The InChIKey is YZZQOEHSJUTWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClO3P/c1-7-28-29(25,26)17-20-15-21(24(5,6)18-23(2,3)4)13-14-22(20)27-16-19-11-9-8-10-12-19/h8-15H,7,16-18H2,1-6H3.
What are the key properties of 2-[[chloro(ethoxy)phosphoryl]methyl]-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
2-[[chloro(ethoxy)phosphoryl]methyl]-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene has a molecular weight of 436.96 g/mol, XLogP of 7.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[chloro(ethoxy)phosphoryl]methyl]-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-yl)benzene is sourced from PubChem (CID 54536279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).