[3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate

C21H20O4 — CID 118976656

IUPAC[3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)Oc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C21H20O4/c1-16(2)21(23)24-15-14-20(22)25-19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-13H,1,14-15H2,2H3
InChIKeyUUIHATVIDJIQEI-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.27
Rot. Bonds7

About [3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate

[3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate (PubChem CID 118976656) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is [3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate
PubChem CID118976656
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name[3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)Oc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C21H20O4/c1-16(2)21(23)24-15-14-20(22)25-19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-13H,1,14-15H2,2H3
InChIKeyUUIHATVIDJIQEI-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-phenylethenyl)phenyl] 2-methylprop-2-enoate
CID 54432121
[3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 122705085
[3-[4-(4-methoxyphenyl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126585525
(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768260
[3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 167317201
2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 19020041
[4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58800664
(2-hydroxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 54174138
2-[[(E)-3-phenylprop-2-enylidene]amino]ethyl 2-methylprop-2-enoate
CID 102298814
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-5-phenylpenta-2,4-dienoate
CID 174480451
[4-[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenoxy]phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 59739191
[3-[4-[3-(4-methylphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126738409

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate (CID 118976656) is [3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)Oc1ccc(C=Cc2ccccc2)cc1.
What is the InChIKey of [3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate?
The InChIKey is UUIHATVIDJIQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-16(2)21(23)24-15-14-20(22)25-19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-13H,1,14-15H2,2H3.
What are the key properties of [3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate?
[3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate has a molecular weight of 336.39 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118976656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).