tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate

C24H31NO5S — CID 143873757

IUPACtert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate
SMILESCOc1cc(C)c(SN2c3ccccc3OCC2COCC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C24H31NO5S/c1-16-11-19(27-6)12-17(2)23(16)31-25-18(13-28-15-22(26)30-24(3,4)5)14-29-21-10-8-7-9-20(21)25/h7-12,18H,13-15H2,1-6H3
InChIKeyZLONIZWBQOSIHB-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.95
Rot. Bonds7

About tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate

tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate (PubChem CID 143873757) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate
PubChem CID143873757
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Nametert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate
SMILESCOc1cc(C)c(SN2c3ccccc3OCC2COCC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C24H31NO5S/c1-16-11-19(27-6)12-17(2)23(16)31-25-18(13-28-15-22(26)30-24(3,4)5)14-29-21-10-8-7-9-20(21)25/h7-12,18H,13-15H2,1-6H3
InChIKeyZLONIZWBQOSIHB-UHFFFAOYSA-N
XLogP4.95
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate (CID 143873757) is tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate is COc1cc(C)c(SN2c3ccccc3OCC2COCC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate?
The InChIKey is ZLONIZWBQOSIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-16-11-19(27-6)12-17(2)23(16)31-25-18(13-28-15-22(26)30-24(3,4)5)14-29-21-10-8-7-9-20(21)25/h7-12,18H,13-15H2,1-6H3.
What are the key properties of tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate?
tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate has a molecular weight of 445.58 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate is sourced from PubChem (CID 143873757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).