[[7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylphenyl)methyl] sulfite

C22H26NO7S- — CID 57165908

IUPAC[[7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylphenyl)methyl] sulfite
SMILESCOc1ccc2c(c1)OC(C(OS(=O)[O-])c1ccc(C)cc1)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO7S/c1-14-6-8-15(9-7-14)20(30-31(25)26)19-13-23(21(24)29-22(2,3)4)17-11-10-16(27-5)12-18(17)28-19/h6-12,19-20H,13H2,1-5H3,(H,25,26)/p-1
InChIKeyMFCLZAYZQQQHPK-UHFFFAOYSA-M
MW448.52 g/mol
LogP4.06
Rot. Bonds5

About [[7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylphenyl)methyl] sulfite

[[7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylphenyl)methyl] sulfite (PubChem CID 57165908) has the molecular formula C22H26NO7S- and a molecular weight of 448.52 g/mol. Its IUPAC name is [[7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylphenyl)methyl] sulfite.

Molecular Properties

Compound Name[[7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylphenyl)methyl] sulfite
PubChem CID57165908
Molecular FormulaC22H26NO7S-
Molecular Weight448.52 g/mol
Exact Mass448.14
IUPAC Name[[7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylphenyl)methyl] sulfite
SMILESCOc1ccc2c(c1)OC(C(OS(=O)[O-])c1ccc(C)cc1)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO7S/c1-14-6-8-15(9-7-14)20(30-31(25)26)19-13-23(21(24)29-22(2,3)4)17-11-10-16(27-5)12-18(17)28-19/h6-12,19-20H,13H2,1-5H3,(H,25,26)/p-1
InChIKeyMFCLZAYZQQQHPK-UHFFFAOYSA-M
XLogP4.06
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylphenyl)methyl] sulfite?
The IUPAC name of [[7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylphenyl)methyl] sulfite (CID 57165908) is [[7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylphenyl)methyl] sulfite.
What is the SMILES notation for [[7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylphenyl)methyl] sulfite?
The canonical SMILES for [[7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylphenyl)methyl] sulfite is COc1ccc2c(c1)OC(C(OS(=O)[O-])c1ccc(C)cc1)CN2C(=O)OC(C)(C)C.
What is the InChIKey of [[7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylphenyl)methyl] sulfite?
The InChIKey is MFCLZAYZQQQHPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27NO7S/c1-14-6-8-15(9-7-14)20(30-31(25)26)19-13-23(21(24)29-22(2,3)4)17-11-10-16(27-5)12-18(17)28-19/h6-12,19-20H,13H2,1-5H3,(H,25,26)/p-1.
What are the key properties of [[7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylphenyl)methyl] sulfite?
[[7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylphenyl)methyl] sulfite has a molecular weight of 448.52 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylphenyl)methyl] sulfite is sourced from PubChem (CID 57165908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).