methyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate

C25H28O6 — CID 87446533

IUPACmethyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate
SMILESC=CCOc1cc(OCC=C)c(C(=O)c2ccc(OC)cc2)c(CC(=O)OC)c1CC
InChIInChI=1S/C25H28O6/c1-6-13-30-21-16-22(31-14-7-2)24(20(19(21)8-3)15-23(26)29-5)25(27)17-9-11-18(28-4)12-10-17/h6-7,9-12,16H,1-2,8,13-15H2,3-5H3
InChIKeyZRZFFXCLPFEUMM-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.33
Rot. Bonds12

About methyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate

methyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate (PubChem CID 87446533) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is methyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate
PubChem CID87446533
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Namemethyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate
SMILESC=CCOc1cc(OCC=C)c(C(=O)c2ccc(OC)cc2)c(CC(=O)OC)c1CC
InChIInChI=1S/C25H28O6/c1-6-13-30-21-16-22(31-14-7-2)24(20(19(21)8-3)15-23(26)29-5)25(27)17-9-11-18(28-4)12-10-17/h6-7,9-12,16H,1-2,8,13-15H2,3-5H3
InChIKeyZRZFFXCLPFEUMM-UHFFFAOYSA-N
XLogP4.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]-N-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 23116514
methyl 2-[2-iodo-6-(4-methoxybenzoyl)-3,5-bis(methoxymethoxy)phenyl]acetate
CID 86610529
2-[2-ethyl-6-[3-methoxy-4-(2-methoxyethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide
CID 23116290
bis(4-methoxy-2-prop-2-enoxyphenyl)methanone
CID 134843871
2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid
CID 87447843
2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 69000623
3-methoxy-N-[1-(4-methoxyphenyl)propyl]-4-prop-2-enoxybenzamide
CID 24547727
methyl 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoate
CID 23116431
3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoic acid
CID 23116186
4-methoxy-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6302836
[4-(4-methoxyphenoxy)carbonylphenyl] 4-prop-2-enoxybenzoate
CID 18368747
(4-prop-2-enoxyphenyl) 4-methoxybenzoate
CID 71332396

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate?
The IUPAC name of methyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate (CID 87446533) is methyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate is C=CCOc1cc(OCC=C)c(C(=O)c2ccc(OC)cc2)c(CC(=O)OC)c1CC.
What is the InChIKey of methyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate?
The InChIKey is ZRZFFXCLPFEUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c1-6-13-30-21-16-22(31-14-7-2)24(20(19(21)8-3)15-23(26)29-5)25(27)17-9-11-18(28-4)12-10-17/h6-7,9-12,16H,1-2,8,13-15H2,3-5H3.
What are the key properties of methyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate?
methyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate has a molecular weight of 424.49 g/mol, XLogP of 4.33, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate is sourced from PubChem (CID 87446533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).