2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid

C14H17ClO5 — CID 118801741

IUPAC2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)CCc1cc(CCl)ccc1C(O)C(=O)O
InChIInChI=1S/C14H17ClO5/c1-2-20-12(16)6-4-10-7-9(8-15)3-5-11(10)13(17)14(18)19/h3,5,7,13,17H,2,4,6,8H2,1H3,(H,18,19)
InChIKeyUIQLWUPGXSGNQF-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.04
Rot. Bonds7

About 2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid

2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 118801741) has the molecular formula C14H17ClO5 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID118801741
Molecular FormulaC14H17ClO5
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Name2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)CCc1cc(CCl)ccc1C(O)C(=O)O
InChIInChI=1S/C14H17ClO5/c1-2-20-12(16)6-4-10-7-9(8-15)3-5-11(10)13(17)14(18)19/h3,5,7,13,17H,2,4,6,8H2,1H3,(H,18,19)
InChIKeyUIQLWUPGXSGNQF-UHFFFAOYSA-N
XLogP2.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 118814100
2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid
CID 118806428
2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 119021094
2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118825025
methyl 5-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134649094
2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134656949
2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657324
2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid
CID 118843149
ethyl 3-[4-bromo-3-(chloromethyl)phenyl]propanoate
CID 131612411
2-[2-(3-ethoxy-3-oxopropyl)-6-fluorophenyl]-2-hydroxyacetic acid
CID 118847911
2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 118814212
ethyl 5-[3-(chloromethyl)phenyl]pentanoate
CID 129315336

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 118801741) is 2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid is CCOC(=O)CCc1cc(CCl)ccc1C(O)C(=O)O.
What is the InChIKey of 2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is UIQLWUPGXSGNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5/c1-2-20-12(16)6-4-10-7-9(8-15)3-5-11(10)13(17)14(18)19/h3,5,7,13,17H,2,4,6,8H2,1H3,(H,18,19).
What are the key properties of 2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 300.74 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118801741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).