ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate

C12H12F2O3 — CID 10377061

IUPACethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(=C/O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H12F2O3/c1-2-17-12(16)9(7-15)3-8-4-10(13)6-11(14)5-8/h4-7,15H,2-3H2,1H3/b9-7+
InChIKeyWBYUHCMOQNNHGK-VQHVLOKHSA-N
MW242.22 g/mol
LogP2.51
Rot. Bonds4

About ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate

ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate (PubChem CID 10377061) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate
PubChem CID10377061
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Nameethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(=C/O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H12F2O3/c1-2-17-12(16)9(7-15)3-8-4-10(13)6-11(14)5-8/h4-7,15H,2-3H2,1H3/b9-7+
InChIKeyWBYUHCMOQNNHGK-VQHVLOKHSA-N
XLogP2.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate
CID 10083032
ethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate
CID 156738033
2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate
CID 91656034
ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate
CID 10732814
ethyl (E)-3-hydroxy-2-[(3-phenylmethoxyphenyl)methyl]prop-2-enoate
CID 10543118
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
1-(3,5-difluorophenyl)-3-ethoxypropan-2-one
CID 79566603
1-(3,5-difluorophenyl)butan-2-one
CID 61496651
ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate
CID 10083633
diethyl (2Z)-2-(hydroxymethylidene)butanedioate
CID 6003327
ethyl (Z)-2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate
CID 139075648
ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)prop-2-enoate
CID 91293118

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate (CID 10377061) is ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate is CCOC(=O)/C(=C/O)Cc1cc(F)cc(F)c1.
What is the InChIKey of ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate?
The InChIKey is WBYUHCMOQNNHGK-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-2-17-12(16)9(7-15)3-8-4-10(13)6-11(14)5-8/h4-7,15H,2-3H2,1H3/b9-7+.
What are the key properties of ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate?
ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate has a molecular weight of 242.22 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 10377061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).