ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate

C12H13ClO4 — CID 134645365

IUPACethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate
SMILESCCOC(=O)c1ccc(CC(=O)CCl)c(O)c1
InChIInChI=1S/C12H13ClO4/c1-2-17-12(16)9-4-3-8(11(15)6-9)5-10(14)7-13/h3-4,6,15H,2,5,7H2,1H3
InChIKeyRHWJPNCGWKFNCP-UHFFFAOYSA-N
MW256.68 g/mol
LogP1.92
Rot. Bonds5

About ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate

ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate (PubChem CID 134645365) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate
PubChem CID134645365
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Nameethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate
SMILESCCOC(=O)c1ccc(CC(=O)CCl)c(O)c1
InChIInChI=1S/C12H13ClO4/c1-2-17-12(16)9-4-3-8(11(15)6-9)5-10(14)7-13/h3-4,6,15H,2,5,7H2,1H3
InChIKeyRHWJPNCGWKFNCP-UHFFFAOYSA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate
CID 134644424
ethyl 4-(bromomethyl)-3-(3-chloro-2-oxopropyl)benzoate
CID 134648844
4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid
CID 118812643
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-hydroxy-3-(2-hydroxyethyl)benzoate
CID 119089114
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
ethyl 4-(difluoromethoxy)-3-hydroxybenzoate
CID 125496568
ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate
CID 134632890
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
ethyl 4-hydroxy-3-iodobenzoate
CID 11220038
methyl 4-(2-amino-2-oxoethyl)-3-hydroxybenzoate
CID 69030416

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate?
The IUPAC name of ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate (CID 134645365) is ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate.
What is the SMILES notation for ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate?
The canonical SMILES for ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate is CCOC(=O)c1ccc(CC(=O)CCl)c(O)c1.
What is the InChIKey of ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate?
The InChIKey is RHWJPNCGWKFNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-2-17-12(16)9-4-3-8(11(15)6-9)5-10(14)7-13/h3-4,6,15H,2,5,7H2,1H3.
What are the key properties of ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate?
ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate has a molecular weight of 256.68 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate is sourced from PubChem (CID 134645365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).