ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate

C13H17ClO4 — CID 171896907

IUPACethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cccc(CCl)c1
InChIInChI=1S/C13H17ClO4/c1-2-18-12(16)7-11(15)13(17)10-5-3-4-9(6-10)8-14/h3-6,11,13,15,17H,2,7-8H2,1H3
InChIKeySWXFRDRWRVCJBJ-UHFFFAOYSA-N
MW272.73 g/mol
LogP1.77
Rot. Bonds6

About ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate

ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate (PubChem CID 171896907) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate
PubChem CID171896907
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Nameethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cccc(CCl)c1
InChIInChI=1S/C13H17ClO4/c1-2-18-12(16)7-11(15)13(17)10-5-3-4-9(6-10)8-14/h3-6,11,13,15,17H,2,7-8H2,1H3
InChIKeySWXFRDRWRVCJBJ-UHFFFAOYSA-N
XLogP1.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171897327
ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate
CID 171897723
3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid
CID 171897946
4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171898699
ethyl 3,4-dihydroxy-4-(3-trimethylsilylphenyl)butanoate
CID 171897631
ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate
CID 171897396
ethyl 4-[3-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutanoate
CID 171897778
methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171895535
ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate
CID 171898198
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate
CID 171898129
methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate
CID 171899743

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate (CID 171896907) is ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1cccc(CCl)c1.
What is the InChIKey of ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate?
The InChIKey is SWXFRDRWRVCJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-2-18-12(16)7-11(15)13(17)10-5-3-4-9(6-10)8-14/h3-6,11,13,15,17H,2,7-8H2,1H3.
What are the key properties of ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate?
ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate has a molecular weight of 272.73 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).