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

C18H15FO4 — CID 75049792

IUPACmethyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1cccc(Cc2ccccc2F)c1
InChIInChI=1S/C18H15FO4/c1-23-18(22)17(21)11-16(20)14-7-4-5-12(10-14)9-13-6-2-3-8-15(13)19/h2-8,10-11,20H,9H2,1H3
InChIKeyJZXAREUKSGLQGB-UHFFFAOYSA-N
MW314.31 g/mol
LogP3.06
Rot. Bonds5

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

methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 75049792) has the molecular formula C18H15FO4 and a molecular weight of 314.31 g/mol. Its IUPAC name is methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID75049792
Molecular FormulaC18H15FO4
Molecular Weight314.31 g/mol
Exact Mass314.10
IUPAC Namemethyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1cccc(Cc2ccccc2F)c1
InChIInChI=1S/C18H15FO4/c1-23-18(22)17(21)11-16(20)14-7-4-5-12(10-14)9-13-6-2-3-8-15(13)19/h2-8,10-11,20H,9H2,1H3
InChIKeyJZXAREUKSGLQGB-UHFFFAOYSA-N
XLogP3.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate with MolForge

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Related Compounds

(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide
CID 20833742
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7147511
methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 89262443
methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate
CID 67425173
methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11025799
methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate
CID 17245071
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165118
(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione
CID 10078003
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
CID 45047648
4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate
CID 51411176

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate (CID 75049792) is methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)C=C(O)c1cccc(Cc2ccccc2F)c1.
What is the InChIKey of methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is JZXAREUKSGLQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO4/c1-23-18(22)17(21)11-16(20)14-7-4-5-12(10-14)9-13-6-2-3-8-15(13)19/h2-8,10-11,20H,9H2,1H3.
What are the key properties of methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate?
methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 314.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 75049792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).