propyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate

C25H28O7 — CID 162516151

IUPACpropyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate
SMILESC=CCc1ccc(OC(=O)COc2ccc(/C=C/C(=O)OCCC)cc2OC)c(OC)c1
InChIInChI=1S/C25H28O7/c1-5-7-18-9-12-21(23(15-18)29-4)32-25(27)17-31-20-11-8-19(16-22(20)28-3)10-13-24(26)30-14-6-2/h5,8-13,15-16H,1,6-7,14,17H2,2-4H3/b13-10+
InChIKeyZZOYLFJBIAGIJC-JLHYYAGUSA-N
MW440.49 g/mol
LogP4.38
Rot. Bonds12

About propyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate

propyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate (PubChem CID 162516151) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is propyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate
PubChem CID162516151
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Namepropyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate
SMILESC=CCc1ccc(OC(=O)COc2ccc(/C=C/C(=O)OCCC)cc2OC)c(OC)c1
InChIInChI=1S/C25H28O7/c1-5-7-18-9-12-21(23(15-18)29-4)32-25(27)17-31-20-11-8-19(16-22(20)28-3)10-13-24(26)30-14-6-2/h5,8-13,15-16H,1,6-7,14,17H2,2-4H3/b13-10+
InChIKeyZZOYLFJBIAGIJC-JLHYYAGUSA-N
XLogP4.38
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate
CID 162516171
(4-formyl-2-methoxyphenyl) 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 174832447
(E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 162516150
ethyl (Z)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 92908749
(2-methoxy-4-prop-2-enylphenyl) 2-phenoxyacetate
CID 137496757
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
(2-methyl-5-propan-2-ylphenyl) 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 142294967
bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
CID 139030994
methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-prop-2-enylphenoxy]acetate
CID 67377849
potassium;hydride;2-methoxy-4-prop-2-enyl-1-propoxybenzene
CID 175484509
(2-methoxy-4-prop-2-enylphenyl) (Z)-non-5-enoate
CID 140764178
2-(2-methoxy-4-prop-2-enylphenoxy)acetohydrazide
CID 764178

Frequently Asked Questions

What is the IUPAC name of propyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate?
The IUPAC name of propyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate (CID 162516151) is propyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for propyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate?
The canonical SMILES for propyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate is C=CCc1ccc(OC(=O)COc2ccc(/C=C/C(=O)OCCC)cc2OC)c(OC)c1.
What is the InChIKey of propyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate?
The InChIKey is ZZOYLFJBIAGIJC-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H28O7/c1-5-7-18-9-12-21(23(15-18)29-4)32-25(27)17-31-20-11-8-19(16-22(20)28-3)10-13-24(26)30-14-6-2/h5,8-13,15-16H,1,6-7,14,17H2,2-4H3/b13-10+.
What are the key properties of propyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate?
propyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate has a molecular weight of 440.49 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 162516151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).