methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate

C19H18O5 — CID 9067372

IUPACmethyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H18O5/c1-22-16-10-6-15(7-11-16)18(20)12-5-14-3-8-17(9-4-14)24-13-19(21)23-2/h3-12H,13H2,1-2H3/b12-5+
InChIKeyMMSHLKGNHGYBCE-LFYBBSHMSA-N
MW326.35 g/mol
LogP3.14
Rot. Bonds7

About methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate

methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate (PubChem CID 9067372) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
PubChem CID9067372
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Namemethyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H18O5/c1-22-16-10-6-15(7-11-16)18(20)12-5-14-3-8-17(9-4-14)24-13-19(21)23-2/h3-12H,13H2,1-2H3/b12-5+
InChIKeyMMSHLKGNHGYBCE-LFYBBSHMSA-N
XLogP3.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.14
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

ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 7808888
methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate
CID 76877685
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
1-[4-(3-bromopropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 151785778
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601094
methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate
CID 51097580
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
(E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate
CID 139199692
(E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one
CID 5466905

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate (CID 9067372) is methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate is COC(=O)COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate?
The InChIKey is MMSHLKGNHGYBCE-LFYBBSHMSA-N. The full InChI is InChI=1S/C19H18O5/c1-22-16-10-6-15(7-11-16)18(20)12-5-14-3-8-17(9-4-14)24-13-19(21)23-2/h3-12H,13H2,1-2H3/b12-5+.
What are the key properties of methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate?
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate has a molecular weight of 326.35 g/mol, XLogP of 3.14, 7 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-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 9067372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).