methyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate

C25H24N2O4 — CID 22241253

IUPACmethyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1COc1cccc(CN(C)c2nc3ccccc3o2)c1
InChIInChI=1S/C25H24N2O4/c1-17-8-6-10-19(23(17)24(28)29-3)16-30-20-11-7-9-18(14-20)15-27(2)25-26-21-12-4-5-13-22(21)31-25/h4-14H,15-16H2,1-3H3
InChIKeyZNXLMKOXJISUOY-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.14
Rot. Bonds7

About methyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate

methyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate (PubChem CID 22241253) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate
PubChem CID22241253
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Namemethyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1COc1cccc(CN(C)c2nc3ccccc3o2)c1
InChIInChI=1S/C25H24N2O4/c1-17-8-6-10-19(23(17)24(28)29-3)16-30-20-11-7-9-18(14-20)15-27(2)25-26-21-12-4-5-13-22(21)31-25/h4-14H,15-16H2,1-3H3
InChIKeyZNXLMKOXJISUOY-UHFFFAOYSA-N
XLogP5.14
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate?
The IUPAC name of methyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate (CID 22241253) is methyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate.
What is the SMILES notation for methyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate?
The canonical SMILES for methyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate is COC(=O)c1c(C)cccc1COc1cccc(CN(C)c2nc3ccccc3o2)c1.
What is the InChIKey of methyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate?
The InChIKey is ZNXLMKOXJISUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-17-8-6-10-19(23(17)24(28)29-3)16-30-20-11-7-9-18(14-20)15-27(2)25-26-21-12-4-5-13-22(21)31-25/h4-14H,15-16H2,1-3H3.
What are the key properties of methyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate?
methyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate has a molecular weight of 416.48 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]phenoxy]methyl]-6-methylbenzoate is sourced from PubChem (CID 22241253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).