methyl 2-[acetyloxy-[3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoyl]amino]benzoate

C20H17ClF3NO6 — CID 140656403

IUPACmethyl 2-[acetyloxy-[3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(OC(C)=O)C(=O)CCc1cc(C(F)(F)F)cc(Cl)c1O
InChIInChI=1S/C20H17ClF3NO6/c1-11(26)31-25(16-6-4-3-5-14(16)19(29)30-2)17(27)8-7-12-9-13(20(22,23)24)10-15(21)18(12)28/h3-6,9-10,28H,7-8H2,1-2H3
InChIKeyUSVSMYKUFCSEFN-UHFFFAOYSA-N
MW459.80 g/mol
LogP4.29
Rot. Bonds5

About methyl 2-[acetyloxy-[3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoyl]amino]benzoate

methyl 2-[acetyloxy-[3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoyl]amino]benzoate (PubChem CID 140656403) has the molecular formula C20H17ClF3NO6 and a molecular weight of 459.80 g/mol. Its IUPAC name is methyl 2-[acetyloxy-[3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy-[3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoyl]amino]benzoate
PubChem CID140656403
Molecular FormulaC20H17ClF3NO6
Molecular Weight459.80 g/mol
Exact Mass459.07
IUPAC Namemethyl 2-[acetyloxy-[3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(OC(C)=O)C(=O)CCc1cc(C(F)(F)F)cc(Cl)c1O
InChIInChI=1S/C20H17ClF3NO6/c1-11(26)31-25(16-6-4-3-5-14(16)19(29)30-2)17(27)8-7-12-9-13(20(22,23)24)10-15(21)18(12)28/h3-6,9-10,28H,7-8H2,1-2H3
InChIKeyUSVSMYKUFCSEFN-UHFFFAOYSA-N
XLogP4.29
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.80
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[(methoxyamino)methyl]-4-(trifluoromethyl)phenol
CID 117391959
methyl 2-(3-oxobutyl)benzoate
CID 3237420
4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one
CID 82297621
methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate
CID 59382635
2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenol
CID 84690065
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methoxy-N-methylacetamide
CID 118168683
methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 56543246
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methyl 2-[chloro(methoxy)amino]benzoate
CID 153305529
methyl 2-[methyl(2-oxopropyl)amino]benzoate
CID 117029506
methyl 2-(trifluoromethyl)benzoate
CID 2775578

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxy-[3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoyl]amino]benzoate?
The IUPAC name of methyl 2-[acetyloxy-[3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoyl]amino]benzoate (CID 140656403) is methyl 2-[acetyloxy-[3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[acetyloxy-[3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[acetyloxy-[3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoyl]amino]benzoate is COC(=O)c1ccccc1N(OC(C)=O)C(=O)CCc1cc(C(F)(F)F)cc(Cl)c1O.
What is the InChIKey of methyl 2-[acetyloxy-[3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoyl]amino]benzoate?
The InChIKey is USVSMYKUFCSEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO6/c1-11(26)31-25(16-6-4-3-5-14(16)19(29)30-2)17(27)8-7-12-9-13(20(22,23)24)10-15(21)18(12)28/h3-6,9-10,28H,7-8H2,1-2H3.
What are the key properties of methyl 2-[acetyloxy-[3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoyl]amino]benzoate?
methyl 2-[acetyloxy-[3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoyl]amino]benzoate has a molecular weight of 459.80 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy-[3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoyl]amino]benzoate is sourced from PubChem (CID 140656403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).