[2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate

C21H22O3 — CID 45269977

IUPAC[2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate
SMILESC=CCc1ccc(OC(C)=O)c(-c2ccc(OC)c(CC=C)c2)c1
InChIInChI=1S/C21H22O3/c1-5-7-16-9-11-21(24-15(3)22)19(13-16)17-10-12-20(23-4)18(14-17)8-6-2/h5-6,9-14H,1-2,7-8H2,3-4H3
InChIKeyAFIDLYJKMRNHGQ-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.74
Rot. Bonds7

About [2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate

[2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate (PubChem CID 45269977) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is [2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate.

Molecular Properties

Compound Name[2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate
PubChem CID45269977
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name[2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate
SMILESC=CCc1ccc(OC(C)=O)c(-c2ccc(OC)c(CC=C)c2)c1
InChIInChI=1S/C21H22O3/c1-5-7-16-9-11-21(24-15(3)22)19(13-16)17-10-12-20(23-4)18(14-17)8-6-2/h5-6,9-14H,1-2,7-8H2,3-4H3
InChIKeyAFIDLYJKMRNHGQ-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenol
CID 11857938
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate
CID 178027426
[2-[4-(2-aminoacetyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-aminoacetate
CID 69170469
magnesium;2-(bromomethyl)-4-[5-(bromomethyl)-2-methoxyphenyl]-1-methoxybenzene;ethene;iodocopper;1-methoxy-2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene;bromide
CID 157272506
4-(2-propan-2-yloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenol
CID 54756875
N-[2-hydroxy-3-(4-methoxy-3-prop-2-enylphenyl)-5-prop-2-enylphenyl]dodecanamide
CID 127046377
4-(2-dodecoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenol
CID 155030696
4-(2-hydroxypropyl)-2-(4-methoxy-3-prop-2-enylphenyl)-6-nitrophenol
CID 53392956
bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
CID 139030994
2-(4-hydroxy-3-prop-2-enylphenyl)-6-[2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-prop-2-enylphenol
CID 73334664
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate?
The IUPAC name of [2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate (CID 45269977) is [2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate.
What is the SMILES notation for [2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate?
The canonical SMILES for [2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate is C=CCc1ccc(OC(C)=O)c(-c2ccc(OC)c(CC=C)c2)c1.
What is the InChIKey of [2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate?
The InChIKey is AFIDLYJKMRNHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-5-7-16-9-11-21(24-15(3)22)19(13-16)17-10-12-20(23-4)18(14-17)8-6-2/h5-6,9-14H,1-2,7-8H2,3-4H3.
What are the key properties of [2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate?
[2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate has a molecular weight of 322.40 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate is sourced from PubChem (CID 45269977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).