methyl (Z)-4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoate

C18H22FNO7 — CID 58699873

IUPACmethyl (Z)-4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)OCC(=O)OC(C)(C)C
InChIInChI=1S/C18H22FNO7/c1-18(2,3)27-16(23)11-26-20(10-12-5-7-13(19)8-6-12)15(22)9-14(21)17(24)25-4/h5-9,21H,10-11H2,1-4H3/b14-9-
InChIKeyBTRYOULOJYCBBG-ZROIWOOFSA-N
MW383.37 g/mol
LogP2.04
Rot. Bonds7

About methyl (Z)-4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoate

methyl (Z)-4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoate (PubChem CID 58699873) has the molecular formula C18H22FNO7 and a molecular weight of 383.37 g/mol. Its IUPAC name is methyl (Z)-4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoate
PubChem CID58699873
Molecular FormulaC18H22FNO7
Molecular Weight383.37 g/mol
Exact Mass383.14
IUPAC Namemethyl (Z)-4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)OCC(=O)OC(C)(C)C
InChIInChI=1S/C18H22FNO7/c1-18(2,3)27-16(23)11-26-20(10-12-5-7-13(19)8-6-12)15(22)9-14(21)17(24)25-4/h5-9,21H,10-11H2,1-4H3/b14-9-
InChIKeyBTRYOULOJYCBBG-ZROIWOOFSA-N
XLogP2.04
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 methyl (Z)-4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoate (CID 58699873) is methyl (Z)-4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoate is COC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)OCC(=O)OC(C)(C)C.
What is the InChIKey of methyl (Z)-4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoate?
The InChIKey is BTRYOULOJYCBBG-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H22FNO7/c1-18(2,3)27-16(23)11-26-20(10-12-5-7-13(19)8-6-12)15(22)9-14(21)17(24)25-4/h5-9,21H,10-11H2,1-4H3/b14-9-.
What are the key properties of methyl (Z)-4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoate?
methyl (Z)-4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoate has a molecular weight of 383.37 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 58699873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).