aluminum tris(2-[(4-chlorobenzoyl)amino]acetate)

C27H21AlCl3N3O9 — CID 70603247

IUPACaluminum tris(2-[(4-chlorobenzoyl)amino]acetate)
SMILESO=C([O-])CNC(=O)c1ccc(Cl)cc1.O=C([O-])CNC(=O)c1ccc(Cl)cc1.O=C([O-])CNC(=O)c1ccc(Cl)cc1.[Al+3]
InChIInChI=1S/3C9H8ClNO3.Al/c3*10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h3*1-4H,5H2,(H,11,14)(H,12,13);/q;;;+3/p-3
InChIKeyYRPRIRUMFGATLU-UHFFFAOYSA-K
MW664.82 g/mol
LogP-0.92
Rot. Bonds9

About aluminum tris(2-[(4-chlorobenzoyl)amino]acetate)

aluminum tris(2-[(4-chlorobenzoyl)amino]acetate) (PubChem CID 70603247) has the molecular formula C27H21AlCl3N3O9 and a molecular weight of 664.82 g/mol. Its IUPAC name is aluminum tris(2-[(4-chlorobenzoyl)amino]acetate).

Molecular Properties

Compound Namealuminum tris(2-[(4-chlorobenzoyl)amino]acetate)
PubChem CID70603247
Molecular FormulaC27H21AlCl3N3O9
Molecular Weight664.82 g/mol
Exact Mass663.02
IUPAC Namealuminum tris(2-[(4-chlorobenzoyl)amino]acetate)
SMILESO=C([O-])CNC(=O)c1ccc(Cl)cc1.O=C([O-])CNC(=O)c1ccc(Cl)cc1.O=C([O-])CNC(=O)c1ccc(Cl)cc1.[Al+3]
InChIInChI=1S/3C9H8ClNO3.Al/c3*10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h3*1-4H,5H2,(H,11,14)(H,12,13);/q;;;+3/p-3
InChIKeyYRPRIRUMFGATLU-UHFFFAOYSA-K
XLogP-0.92
TPSA207.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.82
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(4-chlorobenzoyl)amino]acetyl chloride
CID 14545092
4-chloro-N-(2-hydrazinyl-2-oxoethyl)benzamide
CID 792434
2-[(4-methoxybenzoyl)amino]acetate
CID 6920131
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
4-chloro-N-[2-(methoxyamino)-2-oxoethyl]benzamide
CID 60701327
2-[[4-(4-chlorophenoxy)benzoyl]amino]acetic acid
CID 66812377
2-[(4-chlorobenzoyl)amino]ethylcarbamic acid
CID 19741762
2-chloroethyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7038818
N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-4-chlorobenzamide
CID 9414874
4-chloro-N-[2-oxo-2-(4-phenylphenyl)ethyl]benzamide
CID 732485
2-[(4-chlorobenzoyl)amino]ethylazanium chloride
CID 43834591
4-chloro-N-[2-[[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]benzamide
CID 83031853

Frequently Asked Questions

What is the IUPAC name of aluminum tris(2-[(4-chlorobenzoyl)amino]acetate)?
The IUPAC name of aluminum tris(2-[(4-chlorobenzoyl)amino]acetate) (CID 70603247) is aluminum tris(2-[(4-chlorobenzoyl)amino]acetate).
What is the SMILES notation for aluminum tris(2-[(4-chlorobenzoyl)amino]acetate)?
The canonical SMILES for aluminum tris(2-[(4-chlorobenzoyl)amino]acetate) is O=C([O-])CNC(=O)c1ccc(Cl)cc1.O=C([O-])CNC(=O)c1ccc(Cl)cc1.O=C([O-])CNC(=O)c1ccc(Cl)cc1.[Al+3].
What is the InChIKey of aluminum tris(2-[(4-chlorobenzoyl)amino]acetate)?
The InChIKey is YRPRIRUMFGATLU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H8ClNO3.Al/c3*10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h3*1-4H,5H2,(H,11,14)(H,12,13);/q;;;+3/p-3.
What are the key properties of aluminum tris(2-[(4-chlorobenzoyl)amino]acetate)?
aluminum tris(2-[(4-chlorobenzoyl)amino]acetate) has a molecular weight of 664.82 g/mol, XLogP of -0.92, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2-[(4-chlorobenzoyl)amino]acetate) is sourced from PubChem (CID 70603247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).