1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene

C23H33O3P — CID 91744206

IUPAC1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene
SMILESCCCCOP(=O)(CCCC)Oc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C23H33O3P/c1-5-7-18-25-27(24,19-8-6-2)26-22-16-14-21(15-17-22)23(3,4)20-12-10-9-11-13-20/h9-17H,5-8,18-19H2,1-4H3
InChIKeyRTSRVPPXORLOPW-UHFFFAOYSA-N
MW388.49 g/mol
LogP7.20
Rot. Bonds11

About 1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene

1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene (PubChem CID 91744206) has the molecular formula C23H33O3P and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene.

Molecular Properties

Compound Name1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene
PubChem CID91744206
Molecular FormulaC23H33O3P
Molecular Weight388.49 g/mol
Exact Mass388.22
IUPAC Name1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene
SMILESCCCCOP(=O)(CCCC)Oc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C23H33O3P/c1-5-7-18-25-27(24,19-8-6-2)26-22-16-14-21(15-17-22)23(3,4)20-12-10-9-11-13-20/h9-17H,5-8,18-19H2,1-4H3
InChIKeyRTSRVPPXORLOPW-UHFFFAOYSA-N
XLogP7.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene
CID 6424738
1-[ethyl(propyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene
CID 71382280
1-[butyl(octoxy)phosphoryl]oxy-4-methoxybenzene
CID 91743724
[butyl(methoxy)phosphoryl]oxybenzene
CID 125474824
[chloromethyl(pentoxy)phosphoryl]oxybenzene
CID 163137726
1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 91735345
[chloromethyl(nonoxy)phosphoryl]oxybenzene
CID 163168049
4-[butyl(propoxy)phosphoryl]oxy-1,2-dimethylbenzene
CID 91711632
1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene
CID 91736556
1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene
CID 6425176
1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene
CID 91738581
1-[2-[butyl-[2-(2-fluorophenyl)ethoxy]phosphoryl]oxyethyl]-2-fluorobenzene
CID 87154858

Frequently Asked Questions

What is the IUPAC name of 1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene?
The IUPAC name of 1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene (CID 91744206) is 1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene.
What is the SMILES notation for 1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene?
The canonical SMILES for 1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene is CCCCOP(=O)(CCCC)Oc1ccc(C(C)(C)c2ccccc2)cc1.
What is the InChIKey of 1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene?
The InChIKey is RTSRVPPXORLOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33O3P/c1-5-7-18-25-27(24,19-8-6-2)26-22-16-14-21(15-17-22)23(3,4)20-12-10-9-11-13-20/h9-17H,5-8,18-19H2,1-4H3.
What are the key properties of 1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene?
1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene has a molecular weight of 388.49 g/mol, XLogP of 7.20, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene is sourced from PubChem (CID 91744206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).