2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid

C13H14ClFO5 — CID 69019894

IUPAC2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid
SMILESCCOC(=O)C(F)(Cc1cc(Cl)ccc1OC)C(=O)O
InChIInChI=1S/C13H14ClFO5/c1-3-20-12(18)13(15,11(16)17)7-8-6-9(14)4-5-10(8)19-2/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyCGYANIUNMHRHGE-UHFFFAOYSA-N
MW304.70 g/mol
LogP2.25
Rot. Bonds6

About 2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid

2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid (PubChem CID 69019894) has the molecular formula C13H14ClFO5 and a molecular weight of 304.70 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid
PubChem CID69019894
Molecular FormulaC13H14ClFO5
Molecular Weight304.70 g/mol
Exact Mass304.05
IUPAC Name2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid
SMILESCCOC(=O)C(F)(Cc1cc(Cl)ccc1OC)C(=O)O
InChIInChI=1S/C13H14ClFO5/c1-3-20-12(18)13(15,11(16)17)7-8-6-9(14)4-5-10(8)19-2/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyCGYANIUNMHRHGE-UHFFFAOYSA-N
XLogP2.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid
CID 116839842
1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 62620064
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171251366
4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 87209629
3-(5-chloro-2-methoxyphenyl)-2-cyclopropyl-2-methylpropanoic acid
CID 83148269
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-2-ol
CID 80557519
4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
CID 82120597
2-(5-chloro-2-methoxyphenyl)-N-ethoxyacetamide
CID 60700587
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylpentan-2-ol
CID 65146328
2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine
CID 112566819
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid
CID 81229977
2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol
CID 79016756

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid (CID 69019894) is 2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid is CCOC(=O)C(F)(Cc1cc(Cl)ccc1OC)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid?
The InChIKey is CGYANIUNMHRHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO5/c1-3-20-12(18)13(15,11(16)17)7-8-6-9(14)4-5-10(8)19-2/h4-6H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid?
2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid has a molecular weight of 304.70 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid is sourced from PubChem (CID 69019894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).