2-[benzyl(butyl)phosphoryl]-1-(2,6-dimethoxyphenyl)pentan-1-one

C24H33O4P — CID 175697093

IUPAC2-[benzyl(butyl)phosphoryl]-1-(2,6-dimethoxyphenyl)pentan-1-one
SMILESCCCCP(=O)(Cc1ccccc1)C(CCC)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C24H33O4P/c1-5-7-17-29(26,18-19-13-9-8-10-14-19)22(12-6-2)24(25)23-20(27-3)15-11-16-21(23)28-4/h8-11,13-16,22H,5-7,12,17-18H2,1-4H3
InChIKeyPDODJFGEJGSOGZ-UHFFFAOYSA-N
MW416.50 g/mol
LogP6.42
Rot. Bonds12

About 2-[benzyl(butyl)phosphoryl]-1-(2,6-dimethoxyphenyl)pentan-1-one

2-[benzyl(butyl)phosphoryl]-1-(2,6-dimethoxyphenyl)pentan-1-one (PubChem CID 175697093) has the molecular formula C24H33O4P and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[benzyl(butyl)phosphoryl]-1-(2,6-dimethoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name2-[benzyl(butyl)phosphoryl]-1-(2,6-dimethoxyphenyl)pentan-1-one
PubChem CID175697093
Molecular FormulaC24H33O4P
Molecular Weight416.50 g/mol
Exact Mass416.21
IUPAC Name2-[benzyl(butyl)phosphoryl]-1-(2,6-dimethoxyphenyl)pentan-1-one
SMILESCCCCP(=O)(Cc1ccccc1)C(CCC)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C24H33O4P/c1-5-7-17-29(26,18-19-13-9-8-10-14-19)22(12-6-2)24(25)23-20(27-3)15-11-16-21(23)28-4/h8-11,13-16,22H,5-7,12,17-18H2,1-4H3
InChIKeyPDODJFGEJGSOGZ-UHFFFAOYSA-N
XLogP6.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(2,6-dimethoxybenzoyl)hexanoate
CID 87923533
[butyl(propyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 22183630
[(2,6-dimethoxybenzoyl)-octylphosphoryl]-phenylmethanone
CID 175778969
1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one
CID 67135833
(2,6-dimethoxybenzoyl)-oxo-(5-phenylpentyl)phosphanium
CID 66688109
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
1-dibutylphosphoryl-2-methoxybenzene
CID 15651948
2-[butyl-(2,6-dimethoxyphenoxy)phosphoryl]oxy-1,3-dimethoxybenzene
CID 91739119
1-(2,6-dimethoxyphenyl)-4-phenylbutan-1-ol
CID 115791096
1-[butyl(phenyl)phosphoryl]-2-methoxybenzene
CID 14663612
2-amino-6-methoxy-N-octan-4-ylbenzamide
CID 106021762
(5-butyl-2-methoxyphenyl) 3-phenylpropanoate
CID 69351156

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(butyl)phosphoryl]-1-(2,6-dimethoxyphenyl)pentan-1-one?
The IUPAC name of 2-[benzyl(butyl)phosphoryl]-1-(2,6-dimethoxyphenyl)pentan-1-one (CID 175697093) is 2-[benzyl(butyl)phosphoryl]-1-(2,6-dimethoxyphenyl)pentan-1-one.
What is the SMILES notation for 2-[benzyl(butyl)phosphoryl]-1-(2,6-dimethoxyphenyl)pentan-1-one?
The canonical SMILES for 2-[benzyl(butyl)phosphoryl]-1-(2,6-dimethoxyphenyl)pentan-1-one is CCCCP(=O)(Cc1ccccc1)C(CCC)C(=O)c1c(OC)cccc1OC.
What is the InChIKey of 2-[benzyl(butyl)phosphoryl]-1-(2,6-dimethoxyphenyl)pentan-1-one?
The InChIKey is PDODJFGEJGSOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33O4P/c1-5-7-17-29(26,18-19-13-9-8-10-14-19)22(12-6-2)24(25)23-20(27-3)15-11-16-21(23)28-4/h8-11,13-16,22H,5-7,12,17-18H2,1-4H3.
What are the key properties of 2-[benzyl(butyl)phosphoryl]-1-(2,6-dimethoxyphenyl)pentan-1-one?
2-[benzyl(butyl)phosphoryl]-1-(2,6-dimethoxyphenyl)pentan-1-one has a molecular weight of 416.50 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(butyl)phosphoryl]-1-(2,6-dimethoxyphenyl)pentan-1-one is sourced from PubChem (CID 175697093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).