ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate

C14H17ClO4 — CID 134642963

IUPACethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate
SMILESCCOC(=O)c1cc(OCC)cc(C(=O)CCCl)c1
InChIInChI=1S/C14H17ClO4/c1-3-18-12-8-10(13(16)5-6-15)7-11(9-12)14(17)19-4-2/h7-9H,3-6H2,1-2H3
InChIKeyJOMNPRKMTSZBAS-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.07
Rot. Bonds7

About ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate

ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate (PubChem CID 134642963) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate.

Molecular Properties

Compound Nameethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate
PubChem CID134642963
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Nameethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate
SMILESCCOC(=O)c1cc(OCC)cc(C(=O)CCCl)c1
InChIInChI=1S/C14H17ClO4/c1-3-18-12-8-10(13(16)5-6-15)7-11(9-12)14(17)19-4-2/h7-9H,3-6H2,1-2H3
InChIKeyJOMNPRKMTSZBAS-UHFFFAOYSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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

3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one
CID 134625671
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
ethyl 3-(3-chloropropanoyl)-5-iodobenzoate
CID 134642712
ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate
CID 134641825
ethyl 3-amino-5-ethoxybenzoate
CID 58424919
ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate
CID 134641311
ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate
CID 134644307
2-methylpropyl 3,5-diethoxybenzoate
CID 139818503
3-chloro-1-(3-chloro-5-methoxyphenyl)propan-1-one
CID 134658373
ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate
CID 171595459
ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate
CID 58035777
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate?
The IUPAC name of ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate (CID 134642963) is ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate.
What is the SMILES notation for ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate?
The canonical SMILES for ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate is CCOC(=O)c1cc(OCC)cc(C(=O)CCCl)c1.
What is the InChIKey of ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate?
The InChIKey is JOMNPRKMTSZBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-3-18-12-8-10(13(16)5-6-15)7-11(9-12)14(17)19-4-2/h7-9H,3-6H2,1-2H3.
What are the key properties of ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate?
ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate has a molecular weight of 284.74 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate is sourced from PubChem (CID 134642963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).