[[3-[2-(hydroxyamino)-2-oxoethyl]-5-(4-methoxyphenyl)oxolan-3-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate

C33H30F3N3O8 — CID 139969314

IUPAC[[3-[2-(hydroxyamino)-2-oxoethyl]-5-(4-methoxyphenyl)oxolan-3-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate
SMILESCOc1ccc(C2CC(CC(=O)NO)(N(OC(=O)C(F)(F)F)C(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)CO2)cc1
InChIInChI=1S/C33H30F3N3O8/c1-20-15-23(26-5-3-4-6-27(26)37-20)18-45-25-13-9-22(10-14-25)30(41)39(47-31(42)33(34,35)36)32(17-29(40)38-43)16-28(46-19-32)21-7-11-24(44-2)12-8-21/h3-15,28,43H,16-19H2,1-2H3,(H,38,40)
InChIKeyBTSSTMAQIRNFIR-UHFFFAOYSA-N
MW653.61 g/mol
LogP5.39
Rot. Bonds9

About [[3-[2-(hydroxyamino)-2-oxoethyl]-5-(4-methoxyphenyl)oxolan-3-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate

[[3-[2-(hydroxyamino)-2-oxoethyl]-5-(4-methoxyphenyl)oxolan-3-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 139969314) has the molecular formula C33H30F3N3O8 and a molecular weight of 653.61 g/mol. Its IUPAC name is [[3-[2-(hydroxyamino)-2-oxoethyl]-5-(4-methoxyphenyl)oxolan-3-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[3-[2-(hydroxyamino)-2-oxoethyl]-5-(4-methoxyphenyl)oxolan-3-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate
PubChem CID139969314
Molecular FormulaC33H30F3N3O8
Molecular Weight653.61 g/mol
Exact Mass653.20
IUPAC Name[[3-[2-(hydroxyamino)-2-oxoethyl]-5-(4-methoxyphenyl)oxolan-3-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate
SMILESCOc1ccc(C2CC(CC(=O)NO)(N(OC(=O)C(F)(F)F)C(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)CO2)cc1
InChIInChI=1S/C33H30F3N3O8/c1-20-15-23(26-5-3-4-6-27(26)37-20)18-45-25-13-9-22(10-14-25)30(41)39(47-31(42)33(34,35)36)32(17-29(40)38-43)16-28(46-19-32)21-7-11-24(44-2)12-8-21/h3-15,28,43H,16-19H2,1-2H3,(H,38,40)
InChIKeyBTSSTMAQIRNFIR-UHFFFAOYSA-N
XLogP5.39
TPSA136.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.61
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-[2-(hydroxyamino)-2-oxoethyl]-5-(4-methoxyphenyl)oxolan-3-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[3-[2-(hydroxyamino)-2-oxoethyl]-5-(4-methoxyphenyl)oxolan-3-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate (CID 139969314) is [[3-[2-(hydroxyamino)-2-oxoethyl]-5-(4-methoxyphenyl)oxolan-3-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[3-[2-(hydroxyamino)-2-oxoethyl]-5-(4-methoxyphenyl)oxolan-3-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[3-[2-(hydroxyamino)-2-oxoethyl]-5-(4-methoxyphenyl)oxolan-3-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate is COc1ccc(C2CC(CC(=O)NO)(N(OC(=O)C(F)(F)F)C(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)CO2)cc1.
What is the InChIKey of [[3-[2-(hydroxyamino)-2-oxoethyl]-5-(4-methoxyphenyl)oxolan-3-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is BTSSTMAQIRNFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O8/c1-20-15-23(26-5-3-4-6-27(26)37-20)18-45-25-13-9-22(10-14-25)30(41)39(47-31(42)33(34,35)36)32(17-29(40)38-43)16-28(46-19-32)21-7-11-24(44-2)12-8-21/h3-15,28,43H,16-19H2,1-2H3,(H,38,40).
What are the key properties of [[3-[2-(hydroxyamino)-2-oxoethyl]-5-(4-methoxyphenyl)oxolan-3-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate?
[[3-[2-(hydroxyamino)-2-oxoethyl]-5-(4-methoxyphenyl)oxolan-3-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 653.61 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[2-(hydroxyamino)-2-oxoethyl]-5-(4-methoxyphenyl)oxolan-3-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139969314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).