methyl 2-(3,5-dichlorophenyl)-3-fluoro-2-hydroxybut-3-enoate

C11H9Cl2FO3 — CID 122677145

IUPACmethyl 2-(3,5-dichlorophenyl)-3-fluoro-2-hydroxybut-3-enoate
SMILESC=C(F)C(O)(C(=O)OC)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H9Cl2FO3/c1-6(14)11(16,10(15)17-2)7-3-8(12)5-9(13)4-7/h3-5,16H,1H2,2H3
InChIKeyKWBCMFKKTAGPSY-UHFFFAOYSA-N
MW279.09 g/mol
LogP2.84
Rot. Bonds3

About methyl 2-(3,5-dichlorophenyl)-3-fluoro-2-hydroxybut-3-enoate

methyl 2-(3,5-dichlorophenyl)-3-fluoro-2-hydroxybut-3-enoate (PubChem CID 122677145) has the molecular formula C11H9Cl2FO3 and a molecular weight of 279.09 g/mol. Its IUPAC name is methyl 2-(3,5-dichlorophenyl)-3-fluoro-2-hydroxybut-3-enoate.

Molecular Properties

Compound Namemethyl 2-(3,5-dichlorophenyl)-3-fluoro-2-hydroxybut-3-enoate
PubChem CID122677145
Molecular FormulaC11H9Cl2FO3
Molecular Weight279.09 g/mol
Exact Mass277.99
IUPAC Namemethyl 2-(3,5-dichlorophenyl)-3-fluoro-2-hydroxybut-3-enoate
SMILESC=C(F)C(O)(C(=O)OC)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H9Cl2FO3/c1-6(14)11(16,10(15)17-2)7-3-8(12)5-9(13)4-7/h3-5,16H,1H2,2H3
InChIKeyKWBCMFKKTAGPSY-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.09
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Chlorobenzilate
CID 10522
Chloropropylate
CID 22094
(R)-2-(3-Chlorophenyl)-2-hydroxyacetic acid
CID 2733127
3-Chloromandelic acid
CID 85981
BAJ 2740-ketohydroxy
CID 139596637
BAJ 2740-dihydroxy
CID 139597739
(S)-2-(3-Chlorophenyl)-2-hydroxyacetic acid
CID 5324675
2,2'-Dichlorobenzilic acid
CID 329060
Methyl 2-(3-chlorophenyl)-2-hydroxyacetate
CID 14916085
2-(3,4-Dichlorophenyl)-2-hydroxypropanoic acid
CID 99842
2-(3-Chlorophenyl)-2-methoxyacetic acid
CID 416964
2-(4-Chlorophenyl)-2-hydroxypropanoic acid
CID 10013044

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dichlorophenyl)-3-fluoro-2-hydroxybut-3-enoate?
The IUPAC name of methyl 2-(3,5-dichlorophenyl)-3-fluoro-2-hydroxybut-3-enoate (CID 122677145) is methyl 2-(3,5-dichlorophenyl)-3-fluoro-2-hydroxybut-3-enoate.
What is the SMILES notation for methyl 2-(3,5-dichlorophenyl)-3-fluoro-2-hydroxybut-3-enoate?
The canonical SMILES for methyl 2-(3,5-dichlorophenyl)-3-fluoro-2-hydroxybut-3-enoate is C=C(F)C(O)(C(=O)OC)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 2-(3,5-dichlorophenyl)-3-fluoro-2-hydroxybut-3-enoate?
The InChIKey is KWBCMFKKTAGPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2FO3/c1-6(14)11(16,10(15)17-2)7-3-8(12)5-9(13)4-7/h3-5,16H,1H2,2H3.
What are the key properties of methyl 2-(3,5-dichlorophenyl)-3-fluoro-2-hydroxybut-3-enoate?
methyl 2-(3,5-dichlorophenyl)-3-fluoro-2-hydroxybut-3-enoate has a molecular weight of 279.09 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dichlorophenyl)-3-fluoro-2-hydroxybut-3-enoate is sourced from PubChem (CID 122677145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).