2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene

C22H31O3P — CID 137470268

IUPAC2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene
SMILESCCCc1cccc(C(C)CC)c1OP(=O)(Cc1ccccc1)OCC
InChIInChI=1S/C22H31O3P/c1-5-12-20-15-11-16-21(18(4)6-2)22(20)25-26(23,24-7-3)17-19-13-9-8-10-14-19/h8-11,13-16,18H,5-7,12,17H2,1-4H3
InChIKeyWAGPONDQBLMRII-UHFFFAOYSA-N
MW374.46 g/mol
LogP6.96
Rot. Bonds10

About 2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene

2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene (PubChem CID 137470268) has the molecular formula C22H31O3P and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene.

Molecular Properties

Compound Name2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene
PubChem CID137470268
Molecular FormulaC22H31O3P
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene
SMILESCCCc1cccc(C(C)CC)c1OP(=O)(Cc1ccccc1)OCC
InChIInChI=1S/C22H31O3P/c1-5-12-20-15-11-16-21(18(4)6-2)22(20)25-26(23,24-7-3)17-19-13-9-8-10-14-19/h8-11,13-16,18H,5-7,12,17H2,1-4H3
InChIKeyWAGPONDQBLMRII-UHFFFAOYSA-N
XLogP6.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 56.96
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

1-[benzyl(ethoxy)phosphoryl]oxy-4-methoxybenzene
CID 137470189
[(2R)-butan-2-yl] (2S)-2-[[(2-butan-2-yl-6-propylphenoxy)-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324165
1-butan-2-yl-2-(2-phenylethyl)benzene
CID 22235126
1-[[benzyl(ethoxy)phosphoryl]oxymethyl]-2-chlorobenzene
CID 173306298
1-(1-phenylpropan-2-yl)-2-propylbenzene
CID 18968363
2-diethoxyphosphorylethylbenzene
CID 3448525
2-ethoxy-1,3-dipropylbenzene
CID 14665558
[ethoxy(1-phenylethenoxy)phosphoryl]methylbenzene
CID 11324093
[chloro(ethoxy)phosphoryl]methylbenzene
CID 12634157
2-[ethoxy(ethyl)phosphoryl]oxyethylbenzene
CID 87083912
(2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]-pentan-3-ylamino]-3-phenylpropanoic acid
CID 163214461
1-[(2R)-butan-2-yl]naphthalene;pentane
CID 142150914

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene?
The IUPAC name of 2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene (CID 137470268) is 2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene.
What is the SMILES notation for 2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene?
The canonical SMILES for 2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene is CCCc1cccc(C(C)CC)c1OP(=O)(Cc1ccccc1)OCC.
What is the InChIKey of 2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene?
The InChIKey is WAGPONDQBLMRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31O3P/c1-5-12-20-15-11-16-21(18(4)6-2)22(20)25-26(23,24-7-3)17-19-13-9-8-10-14-19/h8-11,13-16,18H,5-7,12,17H2,1-4H3.
What are the key properties of 2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene?
2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene has a molecular weight of 374.46 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene is sourced from PubChem (CID 137470268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).