ethyl (Z)-3-[5-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyprop-2-enoate

C17H15F2NO4 — CID 135511142

IUPACethyl (Z)-3-[5-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(O)=C/c1ccc(OCc2ccc(F)cc2F)cn1
InChIInChI=1S/C17H15F2NO4/c1-2-23-17(22)16(21)8-13-5-6-14(9-20-13)24-10-11-3-4-12(18)7-15(11)19/h3-9,21H,2,10H2,1H3/b16-8-
InChIKeyODXDEMCQFRDGHZ-PXNMLYILSA-N
MW335.31 g/mol
LogP3.40
Rot. Bonds6

About ethyl (Z)-3-[5-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyprop-2-enoate

ethyl (Z)-3-[5-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyprop-2-enoate (PubChem CID 135511142) has the molecular formula C17H15F2NO4 and a molecular weight of 335.31 g/mol. Its IUPAC name is ethyl (Z)-3-[5-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[5-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyprop-2-enoate
PubChem CID135511142
Molecular FormulaC17H15F2NO4
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Nameethyl (Z)-3-[5-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(O)=C/c1ccc(OCc2ccc(F)cc2F)cn1
InChIInChI=1S/C17H15F2NO4/c1-2-23-17(22)16(21)8-13-5-6-14(9-20-13)24-10-11-3-4-12(18)7-15(11)19/h3-9,21H,2,10H2,1H3/b16-8-
InChIKeyODXDEMCQFRDGHZ-PXNMLYILSA-N
XLogP3.40
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[5-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[5-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyprop-2-enoate (CID 135511142) is ethyl (Z)-3-[5-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[5-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[5-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyprop-2-enoate is CCOC(=O)/C(O)=C/c1ccc(OCc2ccc(F)cc2F)cn1.
What is the InChIKey of ethyl (Z)-3-[5-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyprop-2-enoate?
The InChIKey is ODXDEMCQFRDGHZ-PXNMLYILSA-N. The full InChI is InChI=1S/C17H15F2NO4/c1-2-23-17(22)16(21)8-13-5-6-14(9-20-13)24-10-11-3-4-12(18)7-15(11)19/h3-9,21H,2,10H2,1H3/b16-8-.
What are the key properties of ethyl (Z)-3-[5-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyprop-2-enoate?
ethyl (Z)-3-[5-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyprop-2-enoate has a molecular weight of 335.31 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[5-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyprop-2-enoate is sourced from PubChem (CID 135511142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).