ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate

C15H21FO3 — CID 83043681

IUPACethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate
SMILESCCCC(C(=O)OCC)C(O)c1ccc(F)cc1C
InChIInChI=1S/C15H21FO3/c1-4-6-13(15(18)19-5-2)14(17)12-8-7-11(16)9-10(12)3/h7-9,13-14,17H,4-6H2,1-3H3
InChIKeyYVGNYNOFBDVUMC-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.15
Rot. Bonds6

About ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate

ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate (PubChem CID 83043681) has the molecular formula C15H21FO3 and a molecular weight of 268.33 g/mol. Its IUPAC name is ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate
PubChem CID83043681
Molecular FormulaC15H21FO3
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Nameethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate
SMILESCCCC(C(=O)OCC)C(O)c1ccc(F)cc1C
InChIInChI=1S/C15H21FO3/c1-4-6-13(15(18)19-5-2)14(17)12-8-7-11(16)9-10(12)3/h7-9,13-14,17H,4-6H2,1-3H3
InChIKeyYVGNYNOFBDVUMC-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate 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

ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
CID 114060845
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid
CID 62398019
ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate
CID 106532010
ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate
CID 114078036
2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid
CID 83042561
ethyl 2-[2-(dimethylamino)-4-fluorophenyl]-2-hydroxyacetate
CID 117108833
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile
CID 79412547
ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865814
(1S)-1-(4-fluoro-2-methylphenyl)butan-1-amine;hydrochloride
CID 171221352
ethyl 3-(4-fluoro-2-methylphenyl)-2-hydroxypropanoate
CID 114346916
(2R)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetic acid
CID 131387020
methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396569

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate?
The IUPAC name of ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate (CID 83043681) is ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate.
What is the SMILES notation for ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate?
The canonical SMILES for ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate is CCCC(C(=O)OCC)C(O)c1ccc(F)cc1C.
What is the InChIKey of ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate?
The InChIKey is YVGNYNOFBDVUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3/c1-4-6-13(15(18)19-5-2)14(17)12-8-7-11(16)9-10(12)3/h7-9,13-14,17H,4-6H2,1-3H3.
What are the key properties of ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate?
ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate has a molecular weight of 268.33 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate is sourced from PubChem (CID 83043681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).