1-[[butoxy(pentyl)phosphoryl]methyl]-4-chlorobenzene

C16H26ClO2P — CID 134288657

IUPAC1-[[butoxy(pentyl)phosphoryl]methyl]-4-chlorobenzene
SMILESCCCCCP(=O)(Cc1ccc(Cl)cc1)OCCCC
InChIInChI=1S/C16H26ClO2P/c1-3-5-7-13-20(18,19-12-6-4-2)14-15-8-10-16(17)11-9-15/h8-11H,3-7,12-14H2,1-2H3
InChIKeyWHYPFMBVAILSJV-UHFFFAOYSA-N
MW316.81 g/mol
LogP6.12
Rot. Bonds10

About 1-[[butoxy(pentyl)phosphoryl]methyl]-4-chlorobenzene

1-[[butoxy(pentyl)phosphoryl]methyl]-4-chlorobenzene (PubChem CID 134288657) has the molecular formula C16H26ClO2P and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-[[butoxy(pentyl)phosphoryl]methyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[[butoxy(pentyl)phosphoryl]methyl]-4-chlorobenzene
PubChem CID134288657
Molecular FormulaC16H26ClO2P
Molecular Weight316.81 g/mol
Exact Mass316.14
IUPAC Name1-[[butoxy(pentyl)phosphoryl]methyl]-4-chlorobenzene
SMILESCCCCCP(=O)(Cc1ccc(Cl)cc1)OCCCC
InChIInChI=1S/C16H26ClO2P/c1-3-5-7-13-20(18,19-12-6-4-2)14-15-8-10-16(17)11-9-15/h8-11H,3-7,12-14H2,1-2H3
InChIKeyWHYPFMBVAILSJV-UHFFFAOYSA-N
XLogP6.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.81
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,4-bis(dibutoxyphosphorylmethyl)benzene
CID 101243552
1-chloro-4-[(4-chlorophenyl)-decylphosphoryl]benzene
CID 102112436
2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol
CID 19991753
[butoxy(hexyl)phosphoryl]methanol
CID 86752200
[butoxy(phenoxymethyl)phosphoryl]methylbenzene
CID 140978848
1-[ethyl(octyl)phosphoryl]oxyoctane
CID 174639586
benzyl(octoxy)phosphinic acid
CID 57273466
barium(2+);bis((4-chlorophenyl)sulfonyl-di(nonoxy)phosphorylazanide)
CID 4098336
1-dibutoxyphosphoryloctacosane
CID 141204672
1-chloro-4-dipropoxyphosphorylbenzene
CID 86198706
1-chloro-4-(7-hexoxyheptyl)benzene
CID 54103905
N-[(4-chlorophenyl)methyl]-4-heptoxyaniline
CID 54799311

Frequently Asked Questions

What is the IUPAC name of 1-[[butoxy(pentyl)phosphoryl]methyl]-4-chlorobenzene?
The IUPAC name of 1-[[butoxy(pentyl)phosphoryl]methyl]-4-chlorobenzene (CID 134288657) is 1-[[butoxy(pentyl)phosphoryl]methyl]-4-chlorobenzene.
What is the SMILES notation for 1-[[butoxy(pentyl)phosphoryl]methyl]-4-chlorobenzene?
The canonical SMILES for 1-[[butoxy(pentyl)phosphoryl]methyl]-4-chlorobenzene is CCCCCP(=O)(Cc1ccc(Cl)cc1)OCCCC.
What is the InChIKey of 1-[[butoxy(pentyl)phosphoryl]methyl]-4-chlorobenzene?
The InChIKey is WHYPFMBVAILSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClO2P/c1-3-5-7-13-20(18,19-12-6-4-2)14-15-8-10-16(17)11-9-15/h8-11H,3-7,12-14H2,1-2H3.
What are the key properties of 1-[[butoxy(pentyl)phosphoryl]methyl]-4-chlorobenzene?
1-[[butoxy(pentyl)phosphoryl]methyl]-4-chlorobenzene has a molecular weight of 316.81 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[butoxy(pentyl)phosphoryl]methyl]-4-chlorobenzene is sourced from PubChem (CID 134288657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).