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

C19H17ClFNO4 — CID 54689305

IUPACmethyl (Z)-4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)Cc1cccc(Cl)c1
InChIInChI=1S/C19H17ClFNO4/c1-26-19(25)17(23)10-18(24)22(11-13-5-7-16(21)8-6-13)12-14-3-2-4-15(20)9-14/h2-10,23H,11-12H2,1H3/b17-10-
InChIKeyDKCNRFFXPLLJOK-YVLHZVERSA-N
MW377.80 g/mol
LogP3.62
Rot. Bonds6

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

methyl (Z)-4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate (PubChem CID 54689305) has the molecular formula C19H17ClFNO4 and a molecular weight of 377.80 g/mol. Its IUPAC name is methyl (Z)-4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate
PubChem CID54689305
Molecular FormulaC19H17ClFNO4
Molecular Weight377.80 g/mol
Exact Mass377.08
IUPAC Namemethyl (Z)-4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)Cc1cccc(Cl)c1
InChIInChI=1S/C19H17ClFNO4/c1-26-19(25)17(23)10-18(24)22(11-13-5-7-16(21)8-6-13)12-14-3-2-4-15(20)9-14/h2-10,23H,11-12H2,1H3/b17-10-
InChIKeyDKCNRFFXPLLJOK-YVLHZVERSA-N
XLogP3.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 53.62
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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Related Compounds

methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-ethylpiperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
CID 162639269
3-{(2-Chloro-benzyl)-[2-(4-fluoro-phenyl)-ethyl]-carbamoyl}-2-hydroxy-acrylic acid
CID 54689295
3-[(2-Chloro-benzyl)-(4-fluoro-benzyl)-carbamoyl]-2-hydroxy-acrylic acid
CID 54689296
3-[(4-Chloro-benzyl)-(4-fluoro-benzyl)-carbamoyl]-2-hydroxy-acrylic acid
CID 54689301
3-[(3-Chloro-4-fluoro-benzyl)-methyl-carbamoyl]-2-hydroxy-acrylic acid
CID 54689335
3-[[3-(2-Chloro-phenyl)-propyl]-(4-fluoro-benzyl)-carbamoyl]-2-hydroxy-acrylic acid
CID 54689358
(2Z)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide
CID 22660910
(Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54679740
methyl (Z)-4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoate
CID 58699879
methyl (Z)-4-[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate
CID 59041573
(Z)-4-[(2-chloro-4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 59098259
methyl (Z)-4-[(4-fluorophenyl)methyl-(1-phenylethyl)amino]-2-hydroxy-4-oxobut-2-enoate
CID 60115022

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate (CID 54689305) is methyl (Z)-4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate is COC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)Cc1cccc(Cl)c1.
What is the InChIKey of methyl (Z)-4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate?
The InChIKey is DKCNRFFXPLLJOK-YVLHZVERSA-N. The full InChI is InChI=1S/C19H17ClFNO4/c1-26-19(25)17(23)10-18(24)22(11-13-5-7-16(21)8-6-13)12-14-3-2-4-15(20)9-14/h2-10,23H,11-12H2,1H3/b17-10-.
What are the key properties of methyl (Z)-4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate?
methyl (Z)-4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate has a molecular weight of 377.80 g/mol, XLogP of 3.62, 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-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 54689305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).