methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate

C23H26O4 — CID 154074852

IUPACmethyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate
SMILESC=C(C)CCc1c(OC)cc(OC)c(C(=O)OC)c1C=Cc1ccccc1
InChIInChI=1S/C23H26O4/c1-16(2)11-13-18-19(14-12-17-9-7-6-8-10-17)22(23(24)27-5)21(26-4)15-20(18)25-3/h6-10,12,14-15H,1,11,13H2,2-5H3
InChIKeyFYDMSCAZTJROBX-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.17
Rot. Bonds8

About methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate

methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate (PubChem CID 154074852) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate.

Molecular Properties

Compound Namemethyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate
PubChem CID154074852
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Namemethyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate
SMILESC=C(C)CCc1c(OC)cc(OC)c(C(=O)OC)c1C=Cc1ccccc1
InChIInChI=1S/C23H26O4/c1-16(2)11-13-18-19(14-12-17-9-7-6-8-10-17)22(23(24)27-5)21(26-4)15-20(18)25-3/h6-10,12,14-15H,1,11,13H2,2-5H3
InChIKeyFYDMSCAZTJROBX-UHFFFAOYSA-N
XLogP5.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate with MolForge

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Related Compounds

2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid
CID 154076826
methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate
CID 154076825
methyl 6-[(E)-2-(2-fluorophenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoate
CID 141383209
4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid
CID 154076809
6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid
CID 154074952
2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-3-(3-methylbut-3-enyl)benzoic acid
CID 154074948
methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626723
2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid
CID 154074865
3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylprop-1-enyl)phenol
CID 154074924
[6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate
CID 87960845
3-methoxy-4-(3-methylbut-3-enyl)-5-phenylphenol
CID 18546454

Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate?
The IUPAC name of methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate (CID 154074852) is methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate.
What is the SMILES notation for methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate?
The canonical SMILES for methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate is C=C(C)CCc1c(OC)cc(OC)c(C(=O)OC)c1C=Cc1ccccc1.
What is the InChIKey of methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate?
The InChIKey is FYDMSCAZTJROBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-16(2)11-13-18-19(14-12-17-9-7-6-8-10-17)22(23(24)27-5)21(26-4)15-20(18)25-3/h6-10,12,14-15H,1,11,13H2,2-5H3.
What are the key properties of methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate?
methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate has a molecular weight of 366.46 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate is sourced from PubChem (CID 154074852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).