[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate

C20H20O6 — CID 46702268

IUPAC[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate
SMILESCOc1ccc(/[13CH]=[13CH]/[13C](=O)c2c(OC)cc(OC)cc2OC(C)=O)cc1
InChIInChI=1S/C20H20O6/c1-13(21)26-19-12-16(24-3)11-18(25-4)20(19)17(22)10-7-14-5-8-15(23-2)9-6-14/h5-12H,1-4H3/b10-7+/i7+1,10+1,17+1
InChIKeyGPWYAMAFBGDVII-KCCWMRILSA-N
MW359.35 g/mol
LogP3.53
Rot. Bonds7

About [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate

[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate (PubChem CID 46702268) has the molecular formula C20H20O6 and a molecular weight of 359.35 g/mol. Its IUPAC name is [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate.

Molecular Properties

Compound Name[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate
PubChem CID46702268
Molecular FormulaC20H20O6
Molecular Weight359.35 g/mol
Exact Mass359.14
IUPAC Name[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate
SMILESCOc1ccc(/[13CH]=[13CH]/[13C](=O)c2c(OC)cc(OC)cc2OC(C)=O)cc1
InChIInChI=1S/C20H20O6/c1-13(21)26-19-12-16(24-3)11-18(25-4)20(19)17(22)10-7-14-5-8-15(23-2)9-6-14/h5-12H,1-4H3/b10-7+/i7+1,10+1,17+1
InChIKeyGPWYAMAFBGDVII-KCCWMRILSA-N
XLogP3.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
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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Related Compounds

(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
[3,5-dimethoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate
CID 54364260
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide
CID 70455143
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate
CID 20542196
[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 74110996
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10020239
1-(2,4-dimethoxy-6-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 71963848
(E)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 58379473
[4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate
CID 46735342
3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10405090
3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 3938424
(Z)-3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 98822160

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate?
The IUPAC name of [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate (CID 46702268) is [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate.
What is the SMILES notation for [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate?
The canonical SMILES for [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate is COc1ccc(/[13CH]=[13CH]/[13C](=O)c2c(OC)cc(OC)cc2OC(C)=O)cc1.
What is the InChIKey of [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate?
The InChIKey is GPWYAMAFBGDVII-KCCWMRILSA-N. The full InChI is InChI=1S/C20H20O6/c1-13(21)26-19-12-16(24-3)11-18(25-4)20(19)17(22)10-7-14-5-8-15(23-2)9-6-14/h5-12H,1-4H3/b10-7+/i7+1,10+1,17+1.
What are the key properties of [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate?
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate has a molecular weight of 359.35 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate is sourced from PubChem (CID 46702268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).