pentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate

C21H24ClO5P — CID 172720574

IUPACpentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate
SMILESCCCCCOC(=O)CP(=O)(C(=O)c1c(Cl)cccc1OC)c1ccccc1
InChIInChI=1S/C21H24ClO5P/c1-3-4-8-14-27-19(23)15-28(25,16-10-6-5-7-11-16)21(24)20-17(22)12-9-13-18(20)26-2/h5-7,9-13H,3-4,8,14-15H2,1-2H3
InChIKeyGLPRJTGTYBKTOS-UHFFFAOYSA-N
MW422.85 g/mol
LogP4.91
Rot. Bonds10

About pentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate

pentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate (PubChem CID 172720574) has the molecular formula C21H24ClO5P and a molecular weight of 422.85 g/mol. Its IUPAC name is pentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate.

Molecular Properties

Compound Namepentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate
PubChem CID172720574
Molecular FormulaC21H24ClO5P
Molecular Weight422.85 g/mol
Exact Mass422.10
IUPAC Namepentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate
SMILESCCCCCOC(=O)CP(=O)(C(=O)c1c(Cl)cccc1OC)c1ccccc1
InChIInChI=1S/C21H24ClO5P/c1-3-4-8-14-27-19(23)15-28(25,16-10-6-5-7-11-16)21(24)20-17(22)12-9-13-18(20)26-2/h5-7,9-13H,3-4,8,14-15H2,1-2H3
InChIKeyGLPRJTGTYBKTOS-UHFFFAOYSA-N
XLogP4.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2-chloro-6-methoxyphenyl)-[phenyl(propyl)phosphoryl]methanone
CID 18514206
pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18515021
[pentyl(phenyl)phosphoryl]-(2,4,6-trimethoxyphenyl)methanone
CID 18514103
(2-chloro-6-methoxyphenyl)-[(2,6-dimethoxy-4-methylbenzoyl)-phenylphosphoryl]methanone
CID 70015697
(2-chloro-6-methoxyphenyl)-(4-hexoxyphenyl)phosphanylmethanone
CID 70016712
10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate
CID 91742695
5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate
CID 91708768
dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161031269
lithium (2-chloro-6-methoxybenzoyl)-(2,4-dipentoxyphenyl)phosphanide
CID 141016208
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
CID 91709298
pentyl 2-[(2-methoxybenzoyl)-methylamino]acetate
CID 91715427

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate?
The IUPAC name of pentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate (CID 172720574) is pentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate.
What is the SMILES notation for pentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate?
The canonical SMILES for pentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate is CCCCCOC(=O)CP(=O)(C(=O)c1c(Cl)cccc1OC)c1ccccc1.
What is the InChIKey of pentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate?
The InChIKey is GLPRJTGTYBKTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClO5P/c1-3-4-8-14-27-19(23)15-28(25,16-10-6-5-7-11-16)21(24)20-17(22)12-9-13-18(20)26-2/h5-7,9-13H,3-4,8,14-15H2,1-2H3.
What are the key properties of pentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate?
pentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate has a molecular weight of 422.85 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate is sourced from PubChem (CID 172720574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).