methyl 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoate

C29H32FNO5 — CID 22593922

IUPACmethyl 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoate
SMILESCCOC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)(Cc1ccccc1F)C(=O)OC
InChIInChI=1S/C29H32FNO5/c1-3-36-29(28(32)33-2,21-23-8-4-5-9-25(23)30)20-22-12-14-24(15-13-22)34-18-16-31-17-19-35-27-11-7-6-10-26(27)31/h4-15H,3,16-21H2,1-2H3
InChIKeyMNQXEPWTCARIMG-UHFFFAOYSA-N
MW493.58 g/mol
LogP4.84
Rot. Bonds11

About methyl 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoate

methyl 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoate (PubChem CID 22593922) has the molecular formula C29H32FNO5 and a molecular weight of 493.58 g/mol. Its IUPAC name is methyl 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoate
PubChem CID22593922
Molecular FormulaC29H32FNO5
Molecular Weight493.58 g/mol
Exact Mass493.23
IUPAC Namemethyl 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoate
SMILESCCOC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)(Cc1ccccc1F)C(=O)OC
InChIInChI=1S/C29H32FNO5/c1-3-36-29(28(32)33-2,21-23-8-4-5-9-25(23)30)20-22-12-14-24(15-13-22)34-18-16-31-17-19-35-27-11-7-6-10-26(27)31/h4-15H,3,16-21H2,1-2H3
InChIKeyMNQXEPWTCARIMG-UHFFFAOYSA-N
XLogP4.84
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoate?
The IUPAC name of methyl 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoate (CID 22593922) is methyl 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoate.
What is the SMILES notation for methyl 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoate?
The canonical SMILES for methyl 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoate is CCOC(Cc1ccc(OCCN2CCOc3ccccc32)cc1)(Cc1ccccc1F)C(=O)OC.
What is the InChIKey of methyl 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoate?
The InChIKey is MNQXEPWTCARIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO5/c1-3-36-29(28(32)33-2,21-23-8-4-5-9-25(23)30)20-22-12-14-24(15-13-22)34-18-16-31-17-19-35-27-11-7-6-10-26(27)31/h4-15H,3,16-21H2,1-2H3.
What are the key properties of methyl 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoate?
methyl 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoate has a molecular weight of 493.58 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-ethoxy-3-(2-fluorophenyl)propanoate is sourced from PubChem (CID 22593922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).