tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate

C14H16Cl2O3 — CID 101468908

IUPACtert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2O3/c1-8(13(18)19-14(2,3)4)12(17)10-6-5-9(15)7-11(10)16/h5-7,12,17H,1H2,2-4H3
InChIKeyFGTCYHWELPUQHR-UHFFFAOYSA-N
MW303.19 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate

tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 101468908) has the molecular formula C14H16Cl2O3 and a molecular weight of 303.19 g/mol. Its IUPAC name is tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate
PubChem CID101468908
Molecular FormulaC14H16Cl2O3
Molecular Weight303.19 g/mol
Exact Mass302.05
IUPAC Nametert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2O3/c1-8(13(18)19-14(2,3)4)12(17)10-6-5-9(15)7-11(10)16/h5-7,12,17H,1H2,2-4H3
InChIKeyFGTCYHWELPUQHR-UHFFFAOYSA-N
XLogP3.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one
CID 102374717
2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enamide
CID 101435730
tert-butyl 2-chloro-2-(2,4-dichlorophenyl)acetate
CID 54191230
(2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57361696
(2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762376
tert-butyl N-[1-(2,4-dichlorophenyl)ethylamino]carbamate
CID 107237339
tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate
CID 12051136
tert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate
CID 97304989
(3R)-3-(2,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7023305
N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949740
4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161403303
(1S)-1-(2,4-dichlorophenyl)-2-phenylprop-2-en-1-ol
CID 129362559

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate (CID 101468908) is tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC(C)(C)C)C(O)c1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is FGTCYHWELPUQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O3/c1-8(13(18)19-14(2,3)4)12(17)10-6-5-9(15)7-11(10)16/h5-7,12,17H,1H2,2-4H3.
What are the key properties of tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate?
tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 303.19 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 101468908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).