methyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate

C27H29NO4S — CID 21349909

IUPACmethyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1OCCN2CCSC(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO4S/c1-27(21-10-5-3-6-11-21,22-12-7-4-8-13-22)33-19-17-28-16-18-31-26-23(28)14-9-15-24(26)32-20-25(29)30-2/h3-15H,16-20H2,1-2H3
InChIKeyUSQQHBQTXXXIRZ-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.13
Rot. Bonds9

About methyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate

methyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate (PubChem CID 21349909) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is methyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate
PubChem CID21349909
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Namemethyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1OCCN2CCSC(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO4S/c1-27(21-10-5-3-6-11-21,22-12-7-4-8-13-22)33-19-17-28-16-18-31-26-23(28)14-9-15-24(26)32-20-25(29)30-2/h3-15H,16-20H2,1-2H3
InChIKeyUSQQHBQTXXXIRZ-UHFFFAOYSA-N
XLogP5.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate with MolForge

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Related Compounds

2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 11181284
2-[[4-[2-(2,2-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 22448974
2-[[4-[3-oxo-4-(N-phenylanilino)butyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 22449071
2-[[4-[2-[2-(2-phenylphenyl)ethylsulfonyl]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 141268314
2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 58602771
2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 58602777
2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 58602833
2-[[4-[2-(4-bromo-N-(2-fluorobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 58602823
2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 11374965
2-(2-methoxy-2-oxoethoxy)benzoic acid
CID 11218054
methyl 2-(2-formylphenoxy)acetate
CID 5151625
4-[(2-phenylmethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 89444618

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate?
The IUPAC name of methyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate (CID 21349909) is methyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate is COC(=O)COc1cccc2c1OCCN2CCSC(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate?
The InChIKey is USQQHBQTXXXIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-27(21-10-5-3-6-11-21,22-12-7-4-8-13-22)33-19-17-28-16-18-31-26-23(28)14-9-15-24(26)32-20-25(29)30-2/h3-15H,16-20H2,1-2H3.
What are the key properties of methyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate?
methyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate has a molecular weight of 463.60 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate is sourced from PubChem (CID 21349909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).