[2-[4-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)phenoxy]-2-phenylethyl] acetate

C26H27NO3 — CID 21408045

IUPAC[2-[4-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)phenoxy]-2-phenylethyl] acetate
SMILESCC(=O)OCC(Oc1ccc(C2CCN(C)c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C26H27NO3/c1-19(28)29-18-26(21-8-4-3-5-9-21)30-22-14-12-20(13-15-22)23-16-17-27(2)25-11-7-6-10-24(23)25/h3-15,23,26H,16-18H2,1-2H3
InChIKeyYFABNELOKJFEPT-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.34
Rot. Bonds6

About [2-[4-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)phenoxy]-2-phenylethyl] acetate

[2-[4-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)phenoxy]-2-phenylethyl] acetate (PubChem CID 21408045) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is [2-[4-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)phenoxy]-2-phenylethyl] acetate.

Molecular Properties

Compound Name[2-[4-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)phenoxy]-2-phenylethyl] acetate
PubChem CID21408045
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name[2-[4-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)phenoxy]-2-phenylethyl] acetate
SMILESCC(=O)OCC(Oc1ccc(C2CCN(C)c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C26H27NO3/c1-19(28)29-18-26(21-8-4-3-5-9-21)30-22-14-12-20(13-15-22)23-16-17-27(2)25-11-7-6-10-24(23)25/h3-15,23,26H,16-18H2,1-2H3
InChIKeyYFABNELOKJFEPT-UHFFFAOYSA-N
XLogP5.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)phenoxy]-2-phenylethyl] acetate?
The IUPAC name of [2-[4-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)phenoxy]-2-phenylethyl] acetate (CID 21408045) is [2-[4-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)phenoxy]-2-phenylethyl] acetate.
What is the SMILES notation for [2-[4-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)phenoxy]-2-phenylethyl] acetate?
The canonical SMILES for [2-[4-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)phenoxy]-2-phenylethyl] acetate is CC(=O)OCC(Oc1ccc(C2CCN(C)c3ccccc32)cc1)c1ccccc1.
What is the InChIKey of [2-[4-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)phenoxy]-2-phenylethyl] acetate?
The InChIKey is YFABNELOKJFEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-19(28)29-18-26(21-8-4-3-5-9-21)30-22-14-12-20(13-15-22)23-16-17-27(2)25-11-7-6-10-24(23)25/h3-15,23,26H,16-18H2,1-2H3.
What are the key properties of [2-[4-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)phenoxy]-2-phenylethyl] acetate?
[2-[4-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)phenoxy]-2-phenylethyl] acetate has a molecular weight of 401.51 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)phenoxy]-2-phenylethyl] acetate is sourced from PubChem (CID 21408045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).