2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid

C12H13ClO4 — CID 170837498

IUPAC2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid
SMILESCCOc1ccc(C(=O)O)c(C(Cl)C(C)=O)c1
InChIInChI=1S/C12H13ClO4/c1-3-17-8-4-5-9(12(15)16)10(6-8)11(13)7(2)14/h4-6,11H,3H2,1-2H3,(H,15,16)
InChIKeyABZIZWZHLYKTIO-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.65
Rot. Bonds5

About 2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid

2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid (PubChem CID 170837498) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid.

Molecular Properties

Compound Name2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid
PubChem CID170837498
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid
SMILESCCOc1ccc(C(=O)O)c(C(Cl)C(C)=O)c1
InChIInChI=1S/C12H13ClO4/c1-3-17-8-4-5-9(12(15)16)10(6-8)11(13)7(2)14/h4-6,11H,3H2,1-2H3,(H,15,16)
InChIKeyABZIZWZHLYKTIO-UHFFFAOYSA-N
XLogP2.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-(2,5-diethoxyphenyl)propan-2-one
CID 166641878
2-(1-bromoethyl)-4-ethoxybenzoic acid
CID 175301760
2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile
CID 131325053
3-[2-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837470
4-(2-methylpropoxy)-2-propan-2-ylbenzoic acid
CID 155925871
ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate
CID 134644454
2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid
CID 170837659
ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate
CID 134644953
5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid
CID 131357297
4-phenylmethoxy-2-propan-2-ylbenzoic acid
CID 23134235
4-chloro-2-(4-ethoxyphenyl)benzoic acid
CID 107989630
2-(4-ethoxy-2-hydroxybenzoyl)benzoic acid
CID 156787374

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid?
The IUPAC name of 2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid (CID 170837498) is 2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid.
What is the SMILES notation for 2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid?
The canonical SMILES for 2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid is CCOc1ccc(C(=O)O)c(C(Cl)C(C)=O)c1.
What is the InChIKey of 2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid?
The InChIKey is ABZIZWZHLYKTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-3-17-8-4-5-9(12(15)16)10(6-8)11(13)7(2)14/h4-6,11H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid?
2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid has a molecular weight of 256.68 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid is sourced from PubChem (CID 170837498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).