1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene

C16H26ClO3P — CID 91738581

IUPAC1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene
SMILESCCCCP(=O)(OCCCC(C)C)Oc1cccc(Cl)c1
InChIInChI=1S/C16H26ClO3P/c1-4-5-12-21(18,19-11-7-8-14(2)3)20-16-10-6-9-15(17)13-16/h6,9-10,13-14H,4-5,7-8,11-12H2,1-3H3
InChIKeyLIPJNSZSFULEMZ-UHFFFAOYSA-N
MW332.81 g/mol
LogP6.16
Rot. Bonds10

About 1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene

1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene (PubChem CID 91738581) has the molecular formula C16H26ClO3P and a molecular weight of 332.81 g/mol. Its IUPAC name is 1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene.

Molecular Properties

Compound Name1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene
PubChem CID91738581
Molecular FormulaC16H26ClO3P
Molecular Weight332.81 g/mol
Exact Mass332.13
IUPAC Name1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene
SMILESCCCCP(=O)(OCCCC(C)C)Oc1cccc(Cl)c1
InChIInChI=1S/C16H26ClO3P/c1-4-5-12-21(18,19-11-7-8-14(2)3)20-16-10-6-9-15(17)13-16/h6,9-10,13-14H,4-5,7-8,11-12H2,1-3H3
InChIKeyLIPJNSZSFULEMZ-UHFFFAOYSA-N
XLogP6.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.81
LogP ≤ 56.16
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-[butyl(4-methylpentoxy)phosphoryl]oxy-2-methylbenzene
CID 6425178
1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene
CID 6424738
1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene
CID 91739019
4-[butyl(propoxy)phosphoryl]oxy-1,2-dimethylbenzene
CID 91711632
1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene
CID 91744206
[chloromethyl(pentoxy)phosphoryl]oxybenzene
CID 163137726
[chloromethyl(nonoxy)phosphoryl]oxybenzene
CID 163168049
1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene
CID 91711165
2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
CID 6423643
1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene
CID 54291989
1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene
CID 71383172
(3-chlorophenoxy)-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid
CID 69006691

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene?
The IUPAC name of 1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene (CID 91738581) is 1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene.
What is the SMILES notation for 1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene?
The canonical SMILES for 1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene is CCCCP(=O)(OCCCC(C)C)Oc1cccc(Cl)c1.
What is the InChIKey of 1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene?
The InChIKey is LIPJNSZSFULEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClO3P/c1-4-5-12-21(18,19-11-7-8-14(2)3)20-16-10-6-9-15(17)13-16/h6,9-10,13-14H,4-5,7-8,11-12H2,1-3H3.
What are the key properties of 1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene?
1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene has a molecular weight of 332.81 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene is sourced from PubChem (CID 91738581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).