methyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate

C14H15FO5 — CID 82551401

IUPACmethyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCCOc1ccc(F)cc1/C(O)=C/C(=O)C(=O)OC
InChIInChI=1S/C14H15FO5/c1-3-6-20-13-5-4-9(15)7-10(13)11(16)8-12(17)14(18)19-2/h4-5,7-8,16H,3,6H2,1-2H3/b11-8-
InChIKeyYQAYUEMLZILPKD-FLIBITNWSA-N
MW282.27 g/mol
LogP2.26
Rot. Bonds6

About methyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate

methyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 82551401) has the molecular formula C14H15FO5 and a molecular weight of 282.27 g/mol. Its IUPAC name is methyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID82551401
Molecular FormulaC14H15FO5
Molecular Weight282.27 g/mol
Exact Mass282.09
IUPAC Namemethyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCCOc1ccc(F)cc1/C(O)=C/C(=O)C(=O)OC
InChIInChI=1S/C14H15FO5/c1-3-6-20-13-5-4-9(15)7-10(13)11(16)8-12(17)14(18)19-2/h4-5,7-8,16H,3,6H2,1-2H3/b11-8-
InChIKeyYQAYUEMLZILPKD-FLIBITNWSA-N
XLogP2.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-4-(5-tert-butyl-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82553768
methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82552291
methyl (Z)-4-(3-tert-butyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82554191
1-(5-fluoro-2-propoxyphenyl)propan-1-one
CID 82268324
methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate
CID 28665298
5-fluoro-2-propoxybenzenecarbothioamide
CID 63673082
5-fluoro-2-nonoxybenzoic acid
CID 115297915
2-butoxy-5-fluorobenzoyl chloride
CID 91656743
4-fluoro-N-methyl-2-propoxybenzamide
CID 176894909
5-fluoro-2-pentoxybenzoyl chloride
CID 91655742
(Z)-4,4,4-trifluoro-3-(5-fluoro-2-propoxyanilino)but-2-enoic acid
CID 66917168
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 82551401) is methyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is CCCOc1ccc(F)cc1/C(O)=C/C(=O)C(=O)OC.
What is the InChIKey of methyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is YQAYUEMLZILPKD-FLIBITNWSA-N. The full InChI is InChI=1S/C14H15FO5/c1-3-6-20-13-5-4-9(15)7-10(13)11(16)8-12(17)14(18)19-2/h4-5,7-8,16H,3,6H2,1-2H3/b11-8-.
What are the key properties of methyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
methyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 282.27 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 82551401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).