[2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate

C21H22O5 — CID 58387303

IUPAC[2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate
SMILESCOCc1ccccc1CC(=O)/C=C/c1ccc(OC)c(OC(C)=O)c1
InChIInChI=1S/C21H22O5/c1-15(22)26-21-12-16(9-11-20(21)25-3)8-10-19(23)13-17-6-4-5-7-18(17)14-24-2/h4-12H,13-14H2,1-3H3/b10-8+
InChIKeyVOBITHMYNAMBFS-CSKARUKUSA-N
MW354.40 g/mol
LogP3.59
Rot. Bonds8

About [2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate

[2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate (PubChem CID 58387303) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate
PubChem CID58387303
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name[2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate
SMILESCOCc1ccccc1CC(=O)/C=C/c1ccc(OC)c(OC(C)=O)c1
InChIInChI=1S/C21H22O5/c1-15(22)26-21-12-16(9-11-20(21)25-3)8-10-19(23)13-17-6-4-5-7-18(17)14-24-2/h4-12H,13-14H2,1-3H3/b10-8+
InChIKeyVOBITHMYNAMBFS-CSKARUKUSA-N
XLogP3.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
CID 58387444
tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate
CID 58387294
[5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
CID 58387266
[5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
CID 58387394
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
[2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67340660
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
CID 68770825
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
[5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337859
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate (CID 58387303) is [2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate is COCc1ccccc1CC(=O)/C=C/c1ccc(OC)c(OC(C)=O)c1.
What is the InChIKey of [2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate?
The InChIKey is VOBITHMYNAMBFS-CSKARUKUSA-N. The full InChI is InChI=1S/C21H22O5/c1-15(22)26-21-12-16(9-11-20(21)25-3)8-10-19(23)13-17-6-4-5-7-18(17)14-24-2/h4-12H,13-14H2,1-3H3/b10-8+.
What are the key properties of [2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate?
[2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate has a molecular weight of 354.40 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate is sourced from PubChem (CID 58387303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).