[3-[(3-acetyloxybenzoyl)-hydroxyamino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid

C18H18Cl2NO7P — CID 71818539

IUPAC[3-[(3-acetyloxybenzoyl)-hydroxyamino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid
SMILESCC(=O)Oc1cccc(C(=O)N(O)CCC(c2ccc(Cl)c(Cl)c2)P(=O)(O)O)c1
InChIInChI=1S/C18H18Cl2NO7P/c1-11(22)28-14-4-2-3-13(9-14)18(23)21(24)8-7-17(29(25,26)27)12-5-6-15(19)16(20)10-12/h2-6,9-10,17,24H,7-8H2,1H3,(H2,25,26,27)
InChIKeyFUNSHBDZLXZYFW-UHFFFAOYSA-N
MW462.22 g/mol
LogP4.06
Rot. Bonds7

About [3-[(3-acetyloxybenzoyl)-hydroxyamino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid

[3-[(3-acetyloxybenzoyl)-hydroxyamino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid (PubChem CID 71818539) has the molecular formula C18H18Cl2NO7P and a molecular weight of 462.22 g/mol. Its IUPAC name is [3-[(3-acetyloxybenzoyl)-hydroxyamino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid.

Molecular Properties

Compound Name[3-[(3-acetyloxybenzoyl)-hydroxyamino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid
PubChem CID71818539
Molecular FormulaC18H18Cl2NO7P
Molecular Weight462.22 g/mol
Exact Mass461.02
IUPAC Name[3-[(3-acetyloxybenzoyl)-hydroxyamino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid
SMILESCC(=O)Oc1cccc(C(=O)N(O)CCC(c2ccc(Cl)c(Cl)c2)P(=O)(O)O)c1
InChIInChI=1S/C18H18Cl2NO7P/c1-11(22)28-14-4-2-3-13(9-14)18(23)21(24)8-7-17(29(25,26)27)12-5-6-15(19)16(20)10-12/h2-6,9-10,17,24H,7-8H2,1H3,(H2,25,26,27)
InChIKeyFUNSHBDZLXZYFW-UHFFFAOYSA-N
XLogP4.06
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.22
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid
CID 71818399
N-[3-(3,4-dichlorophenyl)-3-dimethylphosphorylpropyl]-N-phenylmethoxyacetamide
CID 174340138
[3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928561
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
[3-(2-ethylbutanoyl)phenyl] acetate
CID 146010613
[3-(2-bromoacetyl)phenyl] acetate
CID 23289276
[3-[2-[(3-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537519
[4-[4-[[(1R)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]phenyl]phenyl] acetate
CID 2533185
methyl 3-acetyloxybenzoate
CID 577969
N-[(3,4-dichlorophenyl)methyl]-3-(difluoromethoxy)-N-methylbenzamide
CID 112792497
[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537513
[3-(pentylcarbamoyl)phenyl] acetate
CID 89122347

Frequently Asked Questions

What is the IUPAC name of [3-[(3-acetyloxybenzoyl)-hydroxyamino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid?
The IUPAC name of [3-[(3-acetyloxybenzoyl)-hydroxyamino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid (CID 71818539) is [3-[(3-acetyloxybenzoyl)-hydroxyamino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid.
What is the SMILES notation for [3-[(3-acetyloxybenzoyl)-hydroxyamino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid?
The canonical SMILES for [3-[(3-acetyloxybenzoyl)-hydroxyamino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid is CC(=O)Oc1cccc(C(=O)N(O)CCC(c2ccc(Cl)c(Cl)c2)P(=O)(O)O)c1.
What is the InChIKey of [3-[(3-acetyloxybenzoyl)-hydroxyamino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid?
The InChIKey is FUNSHBDZLXZYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2NO7P/c1-11(22)28-14-4-2-3-13(9-14)18(23)21(24)8-7-17(29(25,26)27)12-5-6-15(19)16(20)10-12/h2-6,9-10,17,24H,7-8H2,1H3,(H2,25,26,27).
What are the key properties of [3-[(3-acetyloxybenzoyl)-hydroxyamino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid?
[3-[(3-acetyloxybenzoyl)-hydroxyamino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid has a molecular weight of 462.22 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-acetyloxybenzoyl)-hydroxyamino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid is sourced from PubChem (CID 71818539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).