3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid

C13H13ClO5 — CID 134641856

IUPAC3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1c(C(=O)O)cccc1C(Cl)C(C)=O
InChIInChI=1S/C13H13ClO5/c1-3-19-13(18)10-8(11(14)7(2)15)5-4-6-9(10)12(16)17/h4-6,11H,3H2,1-2H3,(H,16,17)
InChIKeyCWYQYMNTLRIJBS-UHFFFAOYSA-N
MW284.70 g/mol
LogP2.43
Rot. Bonds5

About 3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid

3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid (PubChem CID 134641856) has the molecular formula C13H13ClO5 and a molecular weight of 284.70 g/mol. Its IUPAC name is 3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
PubChem CID134641856
Molecular FormulaC13H13ClO5
Molecular Weight284.70 g/mol
Exact Mass284.05
IUPAC Name3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1c(C(=O)O)cccc1C(Cl)C(C)=O
InChIInChI=1S/C13H13ClO5/c1-3-19-13(18)10-8(11(14)7(2)15)5-4-6-9(10)12(16)17/h4-6,11H,3H2,1-2H3,(H,16,17)
InChIKeyCWYQYMNTLRIJBS-UHFFFAOYSA-N
XLogP2.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.43
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 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate
CID 134641012
ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate
CID 134645099
ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate
CID 134642864
ethyl 2-(1-chloro-2-oxopropyl)-6-(trifluoromethylsulfanyl)benzoate
CID 134640869
2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid
CID 170837659
3-amino-2-ethoxycarbonylbenzoic acid
CID 91873809
ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134644937
2-(2-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640726
2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid
CID 131265931
1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid
CID 20562968
ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate
CID 134644289
ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate
CID 134642603

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid?
The IUPAC name of 3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid (CID 134641856) is 3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid?
The canonical SMILES for 3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid is CCOC(=O)c1c(C(=O)O)cccc1C(Cl)C(C)=O.
What is the InChIKey of 3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid?
The InChIKey is CWYQYMNTLRIJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO5/c1-3-19-13(18)10-8(11(14)7(2)15)5-4-6-9(10)12(16)17/h4-6,11H,3H2,1-2H3,(H,16,17).
What are the key properties of 3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid?
3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid has a molecular weight of 284.70 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 134641856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).