methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate

C17H15NO4 — CID 51097580

IUPACmethyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C17H15NO4/c1-21-17(20)12-22-15-7-5-14(6-8-15)16(19)9-4-13-3-2-10-18-11-13/h2-11H,12H2,1H3/b9-4+
InChIKeyFCWWXJLIAAORSG-RUDMXATFSA-N
MW297.31 g/mol
LogP2.53
Rot. Bonds6

About methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate

methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate (PubChem CID 51097580) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate
PubChem CID51097580
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C17H15NO4/c1-21-17(20)12-22-15-7-5-14(6-8-15)16(19)9-4-13-3-2-10-18-11-13/h2-11H,12H2,1H3/b9-4+
InChIKeyFCWWXJLIAAORSG-RUDMXATFSA-N
XLogP2.53
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601094
methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate
CID 76877685
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one
CID 19542807
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
(E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 40700825
(E)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 18982147
methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate
CID 43423203
methyl 2-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601226
N-[4-[(Z)-3-pyridin-3-ylprop-2-enoyl]phenyl]methanesulfonamide
CID 97464244
methyl (E)-4-pyridin-3-ylbut-3-enoate
CID 11513847
(E)-1-(2,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 6366746

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate (CID 51097580) is methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate is COC(=O)COc1ccc(C(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate?
The InChIKey is FCWWXJLIAAORSG-RUDMXATFSA-N. The full InChI is InChI=1S/C17H15NO4/c1-21-17(20)12-22-15-7-5-14(6-8-15)16(19)9-4-13-3-2-10-18-11-13/h2-11H,12H2,1H3/b9-4+.
What are the key properties of methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate?
methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate has a molecular weight of 297.31 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate is sourced from PubChem (CID 51097580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).