methyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate

C21H23NO2 — CID 123835498

IUPACmethyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate
SMILESC=C1CN(Cc2ccc(C)cc2)C(CC(=O)OC)c2ccccc21
InChIInChI=1S/C21H23NO2/c1-15-8-10-17(11-9-15)14-22-13-16(2)18-6-4-5-7-19(18)20(22)12-21(23)24-3/h4-11,20H,2,12-14H2,1,3H3
InChIKeyBPBAUPFYVPMIEW-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.13
Rot. Bonds4

About methyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate

methyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate (PubChem CID 123835498) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate
PubChem CID123835498
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Namemethyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate
SMILESC=C1CN(Cc2ccc(C)cc2)C(CC(=O)OC)c2ccccc21
InChIInChI=1S/C21H23NO2/c1-15-8-10-17(11-9-15)14-22-13-16(2)18-6-4-5-7-19(18)20(22)12-21(23)24-3/h4-11,20H,2,12-14H2,1,3H3
InChIKeyBPBAUPFYVPMIEW-UHFFFAOYSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate (CID 123835498) is methyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate is C=C1CN(Cc2ccc(C)cc2)C(CC(=O)OC)c2ccccc21.
What is the InChIKey of methyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate?
The InChIKey is BPBAUPFYVPMIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-15-8-10-17(11-9-15)14-22-13-16(2)18-6-4-5-7-19(18)20(22)12-21(23)24-3/h4-11,20H,2,12-14H2,1,3H3.
What are the key properties of methyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate?
methyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate has a molecular weight of 321.42 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate is sourced from PubChem (CID 123835498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).