ethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate

C28H36O4 — CID 71680962

IUPACethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
SMILESCCOC(=O)c1c(CCc2ccccc2)cc(OC)c(CC=C(C)C)c1OCC=C(C)C
InChIInChI=1S/C28H36O4/c1-7-31-28(29)26-23(15-14-22-11-9-8-10-12-22)19-25(30-6)24(16-13-20(2)3)27(26)32-18-17-21(4)5/h8-13,17,19H,7,14-16,18H2,1-6H3
InChIKeyZAZWDVJVGLGRGA-UHFFFAOYSA-N
MW436.59 g/mol
LogP6.51
Rot. Bonds11

About ethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate

ethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate (PubChem CID 71680962) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is ethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
PubChem CID71680962
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Nameethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
SMILESCCOC(=O)c1c(CCc2ccccc2)cc(OC)c(CC=C(C)C)c1OCC=C(C)C
InChIInChI=1S/C28H36O4/c1-7-31-28(29)26-23(15-14-22-11-9-8-10-12-22)19-25(30-6)24(16-13-20(2)3)27(26)32-18-17-21(4)5/h8-13,17,19H,7,14-16,18H2,1-6H3
InChIKeyZAZWDVJVGLGRGA-UHFFFAOYSA-N
XLogP6.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
CID 71627005
2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid
CID 155520441
methyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
CID 127031427
4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid
CID 144515881
1,4-dimethoxy-2,5-bis(2-phenylethyl)benzene
CID 102449129
1-[2-methoxy-6-(2-phenylethyl)phenyl]ethanone
CID 102035798
ethyl 2-ethyl-3-(2-phenylethyl)benzoate
CID 118039726
diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
CID 59053386
(Z)-N-hydroxy-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-phenylmethoxyphenyl]prop-2-enamide
CID 46932635
ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate
CID 86677123
6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
CID 171342319
1-methoxy-2-(3-methylbut-2-enoxy)benzene
CID 59165590

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate?
The IUPAC name of ethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate (CID 71680962) is ethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate.
What is the SMILES notation for ethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate?
The canonical SMILES for ethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate is CCOC(=O)c1c(CCc2ccccc2)cc(OC)c(CC=C(C)C)c1OCC=C(C)C.
What is the InChIKey of ethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate?
The InChIKey is ZAZWDVJVGLGRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4/c1-7-31-28(29)26-23(15-14-22-11-9-8-10-12-22)19-25(30-6)24(16-13-20(2)3)27(26)32-18-17-21(4)5/h8-13,17,19H,7,14-16,18H2,1-6H3.
What are the key properties of ethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate?
ethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate has a molecular weight of 436.59 g/mol, XLogP of 6.51, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate is sourced from PubChem (CID 71680962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).