methyl 2-ethenyl-5-[(4-methoxyphenyl)methyl]-3,4-dimethylbenzoate

C20H22O3 — CID 118468109

IUPACmethyl 2-ethenyl-5-[(4-methoxyphenyl)methyl]-3,4-dimethylbenzoate
SMILESC=Cc1c(C(=O)OC)cc(Cc2ccc(OC)cc2)c(C)c1C
InChIInChI=1S/C20H22O3/c1-6-18-14(3)13(2)16(12-19(18)20(21)23-5)11-15-7-9-17(22-4)10-8-15/h6-10,12H,1,11H2,2-5H3
InChIKeyBWEJCCQMCCPZNR-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.33
Rot. Bonds5

About methyl 2-ethenyl-5-[(4-methoxyphenyl)methyl]-3,4-dimethylbenzoate

methyl 2-ethenyl-5-[(4-methoxyphenyl)methyl]-3,4-dimethylbenzoate (PubChem CID 118468109) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl 2-ethenyl-5-[(4-methoxyphenyl)methyl]-3,4-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 2-ethenyl-5-[(4-methoxyphenyl)methyl]-3,4-dimethylbenzoate
PubChem CID118468109
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Namemethyl 2-ethenyl-5-[(4-methoxyphenyl)methyl]-3,4-dimethylbenzoate
SMILESC=Cc1c(C(=O)OC)cc(Cc2ccc(OC)cc2)c(C)c1C
InChIInChI=1S/C20H22O3/c1-6-18-14(3)13(2)16(12-19(18)20(21)23-5)11-15-7-9-17(22-4)10-8-15/h6-10,12H,1,11H2,2-5H3
InChIKeyBWEJCCQMCCPZNR-UHFFFAOYSA-N
XLogP4.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenyl-5-[(4-methoxyphenyl)methyl]-3,4-dimethylbenzoate?
The IUPAC name of methyl 2-ethenyl-5-[(4-methoxyphenyl)methyl]-3,4-dimethylbenzoate (CID 118468109) is methyl 2-ethenyl-5-[(4-methoxyphenyl)methyl]-3,4-dimethylbenzoate.
What is the SMILES notation for methyl 2-ethenyl-5-[(4-methoxyphenyl)methyl]-3,4-dimethylbenzoate?
The canonical SMILES for methyl 2-ethenyl-5-[(4-methoxyphenyl)methyl]-3,4-dimethylbenzoate is C=Cc1c(C(=O)OC)cc(Cc2ccc(OC)cc2)c(C)c1C.
What is the InChIKey of methyl 2-ethenyl-5-[(4-methoxyphenyl)methyl]-3,4-dimethylbenzoate?
The InChIKey is BWEJCCQMCCPZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-6-18-14(3)13(2)16(12-19(18)20(21)23-5)11-15-7-9-17(22-4)10-8-15/h6-10,12H,1,11H2,2-5H3.
What are the key properties of methyl 2-ethenyl-5-[(4-methoxyphenyl)methyl]-3,4-dimethylbenzoate?
methyl 2-ethenyl-5-[(4-methoxyphenyl)methyl]-3,4-dimethylbenzoate has a molecular weight of 310.39 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenyl-5-[(4-methoxyphenyl)methyl]-3,4-dimethylbenzoate is sourced from PubChem (CID 118468109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).