dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate

C12H12ClFO4 — CID 94283457

IUPACdimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1c(F)cccc1Cl)C(=O)OC
InChIInChI=1S/C12H12ClFO4/c1-17-11(15)8(12(16)18-2)6-7-9(13)4-3-5-10(7)14/h3-5,8H,6H2,1-2H3
InChIKeyGCXNVFOAAPHXIP-UHFFFAOYSA-N
MW274.68 g/mol
LogP1.98
Rot. Bonds4

About dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate

dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate (PubChem CID 94283457) has the molecular formula C12H12ClFO4 and a molecular weight of 274.68 g/mol. Its IUPAC name is dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate
PubChem CID94283457
Molecular FormulaC12H12ClFO4
Molecular Weight274.68 g/mol
Exact Mass274.04
IUPAC Namedimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1c(F)cccc1Cl)C(=O)OC
InChIInChI=1S/C12H12ClFO4/c1-17-11(15)8(12(16)18-2)6-7-9(13)4-3-5-10(7)14/h3-5,8H,6H2,1-2H3
InChIKeyGCXNVFOAAPHXIP-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 103972399
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylbutane-1,3-dione
CID 2765743
(2-chloro-6-fluorophenyl)methyl 2-aminopropanoate
CID 82115903
(2R)-2-[(2-chloro-6-fluorophenyl)methyl]butanoic acid
CID 42327538
ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate
CID 80502520
3-(2-chloro-6-fluorophenyl)-2-methylpropan-1-ol
CID 66059359
1-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068
methyl 3-(2-chloro-6-ethylphenyl)-2-methylpropanoate
CID 142833318
2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504991
(2S)-2-amino-3-(2-chloro-6-fluorophenyl)propan-1-ol
CID 28804612
4-amino-5-(2-chloro-6-fluorophenyl)pentanoic acid
CID 62962230

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate (CID 94283457) is dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate is COC(=O)C(Cc1c(F)cccc1Cl)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate?
The InChIKey is GCXNVFOAAPHXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO4/c1-17-11(15)8(12(16)18-2)6-7-9(13)4-3-5-10(7)14/h3-5,8H,6H2,1-2H3.
What are the key properties of dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate?
dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate has a molecular weight of 274.68 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate is sourced from PubChem (CID 94283457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).