ethyl (E)-3-[5-hydroxy-4-(hydroxymethyl)-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridinyl]prop-2-enoate

C21H25NO5 — CID 71261040

IUPACethyl (E)-3-[5-hydroxy-4-(hydroxymethyl)-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(CCc2ccc(OC)cc2)nc(C)c(O)c1CO
InChIInChI=1S/C21H25NO5/c1-4-27-20(24)12-10-17-18(13-23)21(25)14(2)22-19(17)11-7-15-5-8-16(26-3)9-6-15/h5-6,8-10,12,23,25H,4,7,11,13H2,1-3H3/b12-10+
InChIKeyWPVXUQOZCGAXHN-ZRDIBKRKSA-N
MW371.43 g/mol
LogP2.96
Rot. Bonds8

About ethyl (E)-3-[5-hydroxy-4-(hydroxymethyl)-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridinyl]prop-2-enoate

ethyl (E)-3-[5-hydroxy-4-(hydroxymethyl)-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridinyl]prop-2-enoate (PubChem CID 71261040) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl (E)-3-[5-hydroxy-4-(hydroxymethyl)-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-hydroxy-4-(hydroxymethyl)-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridinyl]prop-2-enoate
PubChem CID71261040
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Nameethyl (E)-3-[5-hydroxy-4-(hydroxymethyl)-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(CCc2ccc(OC)cc2)nc(C)c(O)c1CO
InChIInChI=1S/C21H25NO5/c1-4-27-20(24)12-10-17-18(13-23)21(25)14(2)22-19(17)11-7-15-5-8-16(26-3)9-6-15/h5-6,8-10,12,23,25H,4,7,11,13H2,1-3H3/b12-10+
InChIKeyWPVXUQOZCGAXHN-ZRDIBKRKSA-N
XLogP2.96
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-hydroxy-4-(hydroxymethyl)-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-hydroxy-4-(hydroxymethyl)-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridinyl]prop-2-enoate (CID 71261040) is ethyl (E)-3-[5-hydroxy-4-(hydroxymethyl)-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-hydroxy-4-(hydroxymethyl)-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-hydroxy-4-(hydroxymethyl)-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1c(CCc2ccc(OC)cc2)nc(C)c(O)c1CO.
What is the InChIKey of ethyl (E)-3-[5-hydroxy-4-(hydroxymethyl)-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridinyl]prop-2-enoate?
The InChIKey is WPVXUQOZCGAXHN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-27-20(24)12-10-17-18(13-23)21(25)14(2)22-19(17)11-7-15-5-8-16(26-3)9-6-15/h5-6,8-10,12,23,25H,4,7,11,13H2,1-3H3/b12-10+.
What are the key properties of ethyl (E)-3-[5-hydroxy-4-(hydroxymethyl)-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridinyl]prop-2-enoate?
ethyl (E)-3-[5-hydroxy-4-(hydroxymethyl)-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridinyl]prop-2-enoate has a molecular weight of 371.43 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-hydroxy-4-(hydroxymethyl)-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 71261040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).