methyl (Z)-4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate

C19H17F2NO4 — CID 59041573

IUPACmethyl (Z)-4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)Cc1cccc(F)c1
InChIInChI=1S/C19H17F2NO4/c1-26-19(25)17(23)10-18(24)22(11-13-5-7-15(20)8-6-13)12-14-3-2-4-16(21)9-14/h2-10,23H,11-12H2,1H3/b17-10-
InChIKeyGUZHBBPHEMBJOC-YVLHZVERSA-N
MW361.34 g/mol
LogP3.11
Rot. Bonds6

About methyl (Z)-4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate

methyl (Z)-4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate (PubChem CID 59041573) has the molecular formula C19H17F2NO4 and a molecular weight of 361.34 g/mol. Its IUPAC name is methyl (Z)-4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate
PubChem CID59041573
Molecular FormulaC19H17F2NO4
Molecular Weight361.34 g/mol
Exact Mass361.11
IUPAC Namemethyl (Z)-4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)Cc1cccc(F)c1
InChIInChI=1S/C19H17F2NO4/c1-26-19(25)17(23)10-18(24)22(11-13-5-7-15(20)8-6-13)12-14-3-2-4-16(21)9-14/h2-10,23H,11-12H2,1H3/b17-10-
InChIKeyGUZHBBPHEMBJOC-YVLHZVERSA-N
XLogP3.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate (CID 59041573) is methyl (Z)-4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate is COC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)Cc1cccc(F)c1.
What is the InChIKey of methyl (Z)-4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate?
The InChIKey is GUZHBBPHEMBJOC-YVLHZVERSA-N. The full InChI is InChI=1S/C19H17F2NO4/c1-26-19(25)17(23)10-18(24)22(11-13-5-7-15(20)8-6-13)12-14-3-2-4-16(21)9-14/h2-10,23H,11-12H2,1H3/b17-10-.
What are the key properties of methyl (Z)-4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate?
methyl (Z)-4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate has a molecular weight of 361.34 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 59041573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).