ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate

C14H17ClO4 — CID 134642958

IUPACethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate
SMILESCCOC(=O)c1ccc(C(=O)C(C)Cl)cc1OCC
InChIInChI=1S/C14H17ClO4/c1-4-18-12-8-10(13(16)9(3)15)6-7-11(12)14(17)19-5-2/h6-9H,4-5H2,1-3H3
InChIKeyGDKDUMJBGYZTFK-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.07
Rot. Bonds6

About ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate

ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate (PubChem CID 134642958) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate.

Molecular Properties

Compound Nameethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate
PubChem CID134642958
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Nameethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate
SMILESCCOC(=O)c1ccc(C(=O)C(C)Cl)cc1OCC
InChIInChI=1S/C14H17ClO4/c1-4-18-12-8-10(13(16)9(3)15)6-7-11(12)14(17)19-5-2/h6-9H,4-5H2,1-3H3
InChIKeyGDKDUMJBGYZTFK-UHFFFAOYSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.07
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-carbamoyl-2-ethoxybenzoate
CID 132570188
ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648937
ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate
CID 134645004
ethyl 4-(2-chloropropanoyl)-3-formylbenzoate
CID 134641196
ethyl 5-amino-2-(2-chloropropanoyl)benzoate
CID 134644200
diethyl 2-hydroperoxybenzene-1,4-dicarboxylate
CID 174358590
1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one
CID 131382999
methyl 4-(2-chloropropanoyl)-2-methylbenzoate
CID 134635112
ethyl 2-ethoxy-4-phenylbenzoate
CID 22494159
ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate
CID 134643770
ethyl 3,4-diethoxybenzoate
CID 586407
2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
CID 82264024

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate?
The IUPAC name of ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate (CID 134642958) is ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate.
What is the SMILES notation for ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate?
The canonical SMILES for ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate is CCOC(=O)c1ccc(C(=O)C(C)Cl)cc1OCC.
What is the InChIKey of ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate?
The InChIKey is GDKDUMJBGYZTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-4-18-12-8-10(13(16)9(3)15)6-7-11(12)14(17)19-5-2/h6-9H,4-5H2,1-3H3.
What are the key properties of ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate?
ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate has a molecular weight of 284.74 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate is sourced from PubChem (CID 134642958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).