ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate

C12H13ClO3 — CID 71416635

IUPACethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate
SMILESCCOC(=O)[C@@H](O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3/c1-2-16-12(15)11(14)8-5-9-3-6-10(13)7-4-9/h3-8,11,14H,2H2,1H3/t11-/m0/s1
InChIKeyKHPKHLYVBLYBOY-NSHDSACASA-N
MW240.69 g/mol
LogP2.28
Rot. Bonds4

About ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate

ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate (PubChem CID 71416635) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate.

Molecular Properties

Compound Nameethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate
PubChem CID71416635
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Nameethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate
SMILESCCOC(=O)[C@@H](O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3/c1-2-16-12(15)11(14)8-5-9-3-6-10(13)7-4-9/h3-8,11,14H,2H2,1H3/t11-/m0/s1
InChIKeyKHPKHLYVBLYBOY-NSHDSACASA-N
XLogP2.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate 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 (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate
CID 145290275
ethyl 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]propanoate
CID 5379092
propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685
ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate
CID 176649639
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
(E)-4-(4-chlorophenyl)but-3-en-2-ol
CID 11019514
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923124
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl] ethyl carbonate
CID 54604290
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
(E)-2-amino-4-(4-chlorophenyl)but-3-enoic acid
CID 70434643

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate?
The IUPAC name of ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate (CID 71416635) is ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate.
What is the SMILES notation for ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate?
The canonical SMILES for ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate is CCOC(=O)[C@@H](O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate?
The InChIKey is KHPKHLYVBLYBOY-NSHDSACASA-N. The full InChI is InChI=1S/C12H13ClO3/c1-2-16-12(15)11(14)8-5-9-3-6-10(13)7-4-9/h3-8,11,14H,2H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate?
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate has a molecular weight of 240.69 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate is sourced from PubChem (CID 71416635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).