ethyl 3-(3,5-dichlorophenyl)-3-hydroxypropanoate

C11H12Cl2O3 — CID 19770374

IUPACethyl 3-(3,5-dichlorophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H12Cl2O3/c1-2-16-11(15)6-10(14)7-3-8(12)5-9(13)4-7/h3-5,10,14H,2,6H2,1H3
InChIKeyXBUGBVJVSFWXPF-UHFFFAOYSA-N
MW263.12 g/mol
LogP2.98
Rot. Bonds4

About ethyl 3-(3,5-dichlorophenyl)-3-hydroxypropanoate

ethyl 3-(3,5-dichlorophenyl)-3-hydroxypropanoate (PubChem CID 19770374) has the molecular formula C11H12Cl2O3 and a molecular weight of 263.12 g/mol. Its IUPAC name is ethyl 3-(3,5-dichlorophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dichlorophenyl)-3-hydroxypropanoate
PubChem CID19770374
Molecular FormulaC11H12Cl2O3
Molecular Weight263.12 g/mol
Exact Mass262.02
IUPAC Nameethyl 3-(3,5-dichlorophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H12Cl2O3/c1-2-16-11(15)6-10(14)7-3-8(12)5-9(13)4-7/h3-5,10,14H,2,6H2,1H3
InChIKeyXBUGBVJVSFWXPF-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-phenylhydracrylate, (+-)-
CID 99818
(R)-2-(3-Chlorophenyl)-2-hydroxyacetic acid
CID 2733127
3-Chloromandelic acid
CID 85981
Ethyl 3-phenylhydracrylate, (S)-
CID 853697
BAJ 2740-dihydroxy
CID 139597739
Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate
CID 11402215
Ethyl 3-phenylhydracrylate, (R)-
CID 853698
(S)-2-(3-Chlorophenyl)-2-hydroxyacetic acid
CID 5324675
ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 118722964
ethyl (Z)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 118722965
Ethyl 3-(4-chlorophenyl)-3-hydroxybutanoate
CID 89439
3-(4-Chlorophenyl)-3-hydroxypropanoic acid
CID 11390037

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dichlorophenyl)-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(3,5-dichlorophenyl)-3-hydroxypropanoate (CID 19770374) is ethyl 3-(3,5-dichlorophenyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(3,5-dichlorophenyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(3,5-dichlorophenyl)-3-hydroxypropanoate is CCOC(=O)CC(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of ethyl 3-(3,5-dichlorophenyl)-3-hydroxypropanoate?
The InChIKey is XBUGBVJVSFWXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O3/c1-2-16-11(15)6-10(14)7-3-8(12)5-9(13)4-7/h3-5,10,14H,2,6H2,1H3.
What are the key properties of ethyl 3-(3,5-dichlorophenyl)-3-hydroxypropanoate?
ethyl 3-(3,5-dichlorophenyl)-3-hydroxypropanoate has a molecular weight of 263.12 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dichlorophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 19770374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).