ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate

C15H21ClO3 — CID 83042781

IUPACethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate
SMILESCCCC(C(=O)OCC)C(C)(O)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClO3/c1-4-7-13(14(17)19-5-2)15(3,18)11-8-6-9-12(16)10-11/h6,8-10,13,18H,4-5,7H2,1-3H3
InChIKeyUBSOXJXDOXHNGH-UHFFFAOYSA-N
MW284.78 g/mol
LogP3.53
Rot. Bonds6

About ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate

ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate (PubChem CID 83042781) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate
PubChem CID83042781
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Nameethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate
SMILESCCCC(C(=O)OCC)C(C)(O)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClO3/c1-4-7-13(14(17)19-5-2)15(3,18)11-8-6-9-12(16)10-11/h6,8-10,13,18H,4-5,7H2,1-3H3
InChIKeyUBSOXJXDOXHNGH-UHFFFAOYSA-N
XLogP3.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-3-methylhexan-2-ol
CID 107892502
ethyl 2-(3-chlorophenyl)-2,3-dimethylbutanoate
CID 117047944
ethyl 2-(1-hydroxy-1-pyridin-4-ylethyl)pentanoate
CID 83042470
ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate
CID 62398382
tert-butyl 3-(3-chlorophenyl)-3-hydroxy-2-methylbutanoate
CID 66338727
2-amino-N-[2-(3-chlorophenyl)propan-2-yl]pentanamide
CID 119330329
ethyl 2-[1-(2-ethoxyphenyl)-1-hydroxyethyl]pentanoate
CID 83039272
(2R)-2-(3-chlorophenyl)pentan-2-ol
CID 93299128
diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate
CID 62395295
ethyl 2-fluoro-3-(3-fluorophenyl)-3-hydroxybutanoate
CID 79367020
2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid
CID 83042660
ethyl 5-amino-2-(3-chlorophenyl)-2-methylpentanoate
CID 117049814

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate?
The IUPAC name of ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate (CID 83042781) is ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate.
What is the SMILES notation for ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate?
The canonical SMILES for ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate is CCCC(C(=O)OCC)C(C)(O)c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate?
The InChIKey is UBSOXJXDOXHNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-4-7-13(14(17)19-5-2)15(3,18)11-8-6-9-12(16)10-11/h6,8-10,13,18H,4-5,7H2,1-3H3.
What are the key properties of ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate?
ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate has a molecular weight of 284.78 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate is sourced from PubChem (CID 83042781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).