[(6R,7R)-6-acetyl-7-methyl-2-oxo-3-phenyl-5,7-dihydro-4H-1,3-benzoxazol-6-yl] 4-nitrobenzoate

C23H20N2O7 — CID 101181542

IUPAC[(6R,7R)-6-acetyl-7-methyl-2-oxo-3-phenyl-5,7-dihydro-4H-1,3-benzoxazol-6-yl] 4-nitrobenzoate
SMILESCC(=O)[C@@]1(OC(=O)c2ccc([N+](=O)[O-])cc2)CCc2c(oc(=O)n2-c2ccccc2)[C@H]1C
InChIInChI=1S/C23H20N2O7/c1-14-20-19(24(22(28)31-20)17-6-4-3-5-7-17)12-13-23(14,15(2)26)32-21(27)16-8-10-18(11-9-16)25(29)30/h3-11,14H,12-13H2,1-2H3/t14-,23-/m1/s1
InChIKeyGZKUWNVFTVWRTH-QKFKETGDSA-N
MW436.42 g/mol
LogP3.57
Rot. Bonds5

About [(6R,7R)-6-acetyl-7-methyl-2-oxo-3-phenyl-5,7-dihydro-4H-1,3-benzoxazol-6-yl] 4-nitrobenzoate

[(6R,7R)-6-acetyl-7-methyl-2-oxo-3-phenyl-5,7-dihydro-4H-1,3-benzoxazol-6-yl] 4-nitrobenzoate (PubChem CID 101181542) has the molecular formula C23H20N2O7 and a molecular weight of 436.42 g/mol. Its IUPAC name is [(6R,7R)-6-acetyl-7-methyl-2-oxo-3-phenyl-5,7-dihydro-4H-1,3-benzoxazol-6-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(6R,7R)-6-acetyl-7-methyl-2-oxo-3-phenyl-5,7-dihydro-4H-1,3-benzoxazol-6-yl] 4-nitrobenzoate
PubChem CID101181542
Molecular FormulaC23H20N2O7
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name[(6R,7R)-6-acetyl-7-methyl-2-oxo-3-phenyl-5,7-dihydro-4H-1,3-benzoxazol-6-yl] 4-nitrobenzoate
SMILESCC(=O)[C@@]1(OC(=O)c2ccc([N+](=O)[O-])cc2)CCc2c(oc(=O)n2-c2ccccc2)[C@H]1C
InChIInChI=1S/C23H20N2O7/c1-14-20-19(24(22(28)31-20)17-6-4-3-5-7-17)12-13-23(14,15(2)26)32-21(27)16-8-10-18(11-9-16)25(29)30/h3-11,14H,12-13H2,1-2H3/t14-,23-/m1/s1
InChIKeyGZKUWNVFTVWRTH-QKFKETGDSA-N
XLogP3.57
TPSA121.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6R,7R)-6-acetyl-7-methyl-2-oxo-3-phenyl-5,7-dihydro-4H-1,3-benzoxazol-6-yl] 4-nitrobenzoate?
The IUPAC name of [(6R,7R)-6-acetyl-7-methyl-2-oxo-3-phenyl-5,7-dihydro-4H-1,3-benzoxazol-6-yl] 4-nitrobenzoate (CID 101181542) is [(6R,7R)-6-acetyl-7-methyl-2-oxo-3-phenyl-5,7-dihydro-4H-1,3-benzoxazol-6-yl] 4-nitrobenzoate.
What is the SMILES notation for [(6R,7R)-6-acetyl-7-methyl-2-oxo-3-phenyl-5,7-dihydro-4H-1,3-benzoxazol-6-yl] 4-nitrobenzoate?
The canonical SMILES for [(6R,7R)-6-acetyl-7-methyl-2-oxo-3-phenyl-5,7-dihydro-4H-1,3-benzoxazol-6-yl] 4-nitrobenzoate is CC(=O)[C@@]1(OC(=O)c2ccc([N+](=O)[O-])cc2)CCc2c(oc(=O)n2-c2ccccc2)[C@H]1C.
What is the InChIKey of [(6R,7R)-6-acetyl-7-methyl-2-oxo-3-phenyl-5,7-dihydro-4H-1,3-benzoxazol-6-yl] 4-nitrobenzoate?
The InChIKey is GZKUWNVFTVWRTH-QKFKETGDSA-N. The full InChI is InChI=1S/C23H20N2O7/c1-14-20-19(24(22(28)31-20)17-6-4-3-5-7-17)12-13-23(14,15(2)26)32-21(27)16-8-10-18(11-9-16)25(29)30/h3-11,14H,12-13H2,1-2H3/t14-,23-/m1/s1.
What are the key properties of [(6R,7R)-6-acetyl-7-methyl-2-oxo-3-phenyl-5,7-dihydro-4H-1,3-benzoxazol-6-yl] 4-nitrobenzoate?
[(6R,7R)-6-acetyl-7-methyl-2-oxo-3-phenyl-5,7-dihydro-4H-1,3-benzoxazol-6-yl] 4-nitrobenzoate has a molecular weight of 436.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7R)-6-acetyl-7-methyl-2-oxo-3-phenyl-5,7-dihydro-4H-1,3-benzoxazol-6-yl] 4-nitrobenzoate is sourced from PubChem (CID 101181542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).