ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate

C13H13ClF2O4 — CID 134645004

IUPACethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(C(=O)C(C)Cl)ccc1OC(F)F
InChIInChI=1S/C13H13ClF2O4/c1-3-19-12(18)9-6-8(11(17)7(2)14)4-5-10(9)20-13(15)16/h4-7,13H,3H2,1-2H3
InChIKeyVBNZTSPNTRBNKS-UHFFFAOYSA-N
MW306.69 g/mol
LogP3.27
Rot. Bonds6

About ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate

ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate (PubChem CID 134645004) has the molecular formula C13H13ClF2O4 and a molecular weight of 306.69 g/mol. Its IUPAC name is ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate
PubChem CID134645004
Molecular FormulaC13H13ClF2O4
Molecular Weight306.69 g/mol
Exact Mass306.05
IUPAC Nameethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(C(=O)C(C)Cl)ccc1OC(F)F
InChIInChI=1S/C13H13ClF2O4/c1-3-19-12(18)9-6-8(11(17)7(2)14)4-5-10(9)20-13(15)16/h4-7,13H,3H2,1-2H3
InChIKeyVBNZTSPNTRBNKS-UHFFFAOYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.69
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate
CID 134642958
ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648937
ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
ethyl 3-chlorosulfonyl-4-(difluoromethoxy)benzoate
CID 43436785
ethyl 5-fluoro-2-propan-2-yloxybenzoate
CID 82551429
ethyl 4-(difluoromethoxy)-3-hydroxybenzoate
CID 125496568
ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate
CID 134643050
ethyl 3-(difluoromethoxy)-4-methylbenzoate
CID 153338656
ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
CID 171005077
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
2-chloro-1-[2-(difluoromethoxy)-5-iodophenyl]propan-1-one
CID 134619508
ethyl 2,5-dichloro-4-(difluoromethoxy)benzoate
CID 121228202

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate?
The IUPAC name of ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate (CID 134645004) is ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate.
What is the SMILES notation for ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate?
The canonical SMILES for ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate is CCOC(=O)c1cc(C(=O)C(C)Cl)ccc1OC(F)F.
What is the InChIKey of ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate?
The InChIKey is VBNZTSPNTRBNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2O4/c1-3-19-12(18)9-6-8(11(17)7(2)14)4-5-10(9)20-13(15)16/h4-7,13H,3H2,1-2H3.
What are the key properties of ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate?
ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate has a molecular weight of 306.69 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate is sourced from PubChem (CID 134645004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).