methyl 2-[2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoyloxy]benzoate

C17H15NO5 — CID 56680067

IUPACmethyl 2-[2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoyloxy]benzoate
SMILESC=C(C(=O)Oc1ccccc1C(=O)OC)C(O)c1cccnc1
InChIInChI=1S/C17H15NO5/c1-11(15(19)12-6-5-9-18-10-12)16(20)23-14-8-4-3-7-13(14)17(21)22-2/h3-10,15,19H,1H2,2H3
InChIKeyNWOCWDUHYCCCOU-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.06
Rot. Bonds5

About methyl 2-[2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoyloxy]benzoate

methyl 2-[2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoyloxy]benzoate (PubChem CID 56680067) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl 2-[2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoyloxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoyloxy]benzoate
PubChem CID56680067
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Namemethyl 2-[2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoyloxy]benzoate
SMILESC=C(C(=O)Oc1ccccc1C(=O)OC)C(O)c1cccnc1
InChIInChI=1S/C17H15NO5/c1-11(15(19)12-6-5-9-18-10-12)16(20)23-14-8-4-3-7-13(14)17(21)22-2/h3-10,15,19H,1H2,2H3
InChIKeyNWOCWDUHYCCCOU-UHFFFAOYSA-N
XLogP2.06
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoyloxy]benzoate?
The IUPAC name of methyl 2-[2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoyloxy]benzoate (CID 56680067) is methyl 2-[2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoyloxy]benzoate.
What is the SMILES notation for methyl 2-[2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoyloxy]benzoate?
The canonical SMILES for methyl 2-[2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoyloxy]benzoate is C=C(C(=O)Oc1ccccc1C(=O)OC)C(O)c1cccnc1.
What is the InChIKey of methyl 2-[2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoyloxy]benzoate?
The InChIKey is NWOCWDUHYCCCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-11(15(19)12-6-5-9-18-10-12)16(20)23-14-8-4-3-7-13(14)17(21)22-2/h3-10,15,19H,1H2,2H3.
What are the key properties of methyl 2-[2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoyloxy]benzoate?
methyl 2-[2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoyloxy]benzoate has a molecular weight of 313.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoyloxy]benzoate is sourced from PubChem (CID 56680067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).