ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate

C13H13ClF2O3 — CID 134641825

IUPACethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(=O)CCCl)cc(C(F)F)c1
InChIInChI=1S/C13H13ClF2O3/c1-2-19-13(18)10-6-8(11(17)3-4-14)5-9(7-10)12(15)16/h5-7,12H,2-4H2,1H3
InChIKeyKWSOYSMVCQKQKT-UHFFFAOYSA-N
MW290.69 g/mol
LogP3.61
Rot. Bonds6

About ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate

ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate (PubChem CID 134641825) has the molecular formula C13H13ClF2O3 and a molecular weight of 290.69 g/mol. Its IUPAC name is ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate
PubChem CID134641825
Molecular FormulaC13H13ClF2O3
Molecular Weight290.69 g/mol
Exact Mass290.05
IUPAC Nameethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(=O)CCCl)cc(C(F)F)c1
InChIInChI=1S/C13H13ClF2O3/c1-2-19-13(18)10-6-8(11(17)3-4-14)5-9(7-10)12(15)16/h5-7,12H,2-4H2,1H3
InChIKeyKWSOYSMVCQKQKT-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.69
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-chloropropanoyl)-5-iodobenzoate
CID 134642712
ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate
CID 134642963
1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 118813258
3-chloro-1-[3-(difluoromethyl)-5-hydroxyphenyl]propan-1-one
CID 134626058
ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate
CID 134641311
3-chloro-1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134626055
ethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate
CID 134645122
ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate
CID 58035777
ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate
CID 134644307
ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate
CID 134642724
ethyl 3-iodo-5-propanoylbenzoate
CID 134641129
3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one
CID 134625671

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate?
The IUPAC name of ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate (CID 134641825) is ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate?
The canonical SMILES for ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate is CCOC(=O)c1cc(C(=O)CCCl)cc(C(F)F)c1.
What is the InChIKey of ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate?
The InChIKey is KWSOYSMVCQKQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2O3/c1-2-19-13(18)10-6-8(11(17)3-4-14)5-9(7-10)12(15)16/h5-7,12H,2-4H2,1H3.
What are the key properties of ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate?
ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate has a molecular weight of 290.69 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate is sourced from PubChem (CID 134641825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).