4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide

C27H44Cl2N2O6 — CID 163156745

IUPAC4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide
SMILESCCCCCCCCCCCCCCCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C27H44Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,31,33,35H,2-15,20H2,1H3,(H,30,34)
InChIKeyPKDTZAVJHGQASL-UHFFFAOYSA-N
MW563.56 g/mol
LogP5.44
Rot. Bonds21

About 4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide

4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide (PubChem CID 163156745) has the molecular formula C27H44Cl2N2O6 and a molecular weight of 563.56 g/mol. Its IUPAC name is 4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide
PubChem CID163156745
Molecular FormulaC27H44Cl2N2O6
Molecular Weight563.56 g/mol
Exact Mass562.26
IUPAC Name4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide
SMILESCCCCCCCCCCCCCCCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C27H44Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,31,33,35H,2-15,20H2,1H3,(H,30,34)
InChIKeyPKDTZAVJHGQASL-UHFFFAOYSA-N
XLogP5.44
TPSA123.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.56
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate
CID 98280363
5-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-5-oxopentanoic acid
CID 165340500
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride
CID 21151559
2,2-dichloroethyl hexadecanoate
CID 527760
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide (CID 163156745) is 4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide is CCCCCCCCCCCCCCCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([NH+]([O-])O)cc1.
What is the InChIKey of 4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide?
The InChIKey is PKDTZAVJHGQASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,31,33,35H,2-15,20H2,1H3,(H,30,34).
What are the key properties of 4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide?
4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide has a molecular weight of 563.56 g/mol, XLogP of 5.44, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163156745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).