2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid

C14H16ClFO4 — CID 103974393

IUPAC2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC)(Cc1cccc(F)c1Cl)C(=O)O
InChIInChI=1S/C14H16ClFO4/c1-3-14(12(17)18,13(19)20-4-2)8-9-6-5-7-10(16)11(9)15/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyICMBRBCZMYLKGO-UHFFFAOYSA-N
MW302.73 g/mol
LogP3.07
Rot. Bonds6

About 2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid

2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid (PubChem CID 103974393) has the molecular formula C14H16ClFO4 and a molecular weight of 302.73 g/mol. Its IUPAC name is 2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
PubChem CID103974393
Molecular FormulaC14H16ClFO4
Molecular Weight302.73 g/mol
Exact Mass302.07
IUPAC Name2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC)(Cc1cccc(F)c1Cl)C(=O)O
InChIInChI=1S/C14H16ClFO4/c1-3-14(12(17)18,13(19)20-4-2)8-9-6-5-7-10(16)11(9)15/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyICMBRBCZMYLKGO-UHFFFAOYSA-N
XLogP3.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 114935310
2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 103974448
2-[(2-chloro-4-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 103974509
2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid
CID 115983256
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
3-(2-chloro-3-fluorophenyl)-2,2-difluoropropanoic acid
CID 162738183
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
2-ethoxycarbonyl-2-[(3-hydroxyphenyl)methyl]butanoic acid
CID 113360470
3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 112653213
1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one
CID 112653318
3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one
CID 116590457
1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one
CID 116566201

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid?
The IUPAC name of 2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid (CID 103974393) is 2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid.
What is the SMILES notation for 2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid?
The canonical SMILES for 2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid is CCOC(=O)C(CC)(Cc1cccc(F)c1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid?
The InChIKey is ICMBRBCZMYLKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO4/c1-3-14(12(17)18,13(19)20-4-2)8-9-6-5-7-10(16)11(9)15/h5-7H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid?
2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid has a molecular weight of 302.73 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid is sourced from PubChem (CID 103974393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).