N-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide

C25H20N2O5 — CID 165036265

IUPACN-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide
SMILESCC(=O)Nc1cccc(Oc2ccc3c(ccc4onc([C@H]5CCC(=O)CC5=O)c43)c2)c1
InChIInChI=1S/C25H20N2O5/c1-14(28)26-16-3-2-4-18(12-16)31-19-7-9-20-15(11-19)5-10-23-24(20)25(27-32-23)21-8-6-17(29)13-22(21)30/h2-5,7,9-12,21H,6,8,13H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyVALCWABGOSTMAP-NRFANRHFSA-N
MW428.44 g/mol
LogP5.14
Rot. Bonds4

About N-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide

N-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide (PubChem CID 165036265) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is N-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide
PubChem CID165036265
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC NameN-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide
SMILESCC(=O)Nc1cccc(Oc2ccc3c(ccc4onc([C@H]5CCC(=O)CC5=O)c43)c2)c1
InChIInChI=1S/C25H20N2O5/c1-14(28)26-16-3-2-4-18(12-16)31-19-7-9-20-15(11-19)5-10-23-24(20)25(27-32-23)21-8-6-17(29)13-22(21)30/h2-5,7,9-12,21H,6,8,13H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyVALCWABGOSTMAP-NRFANRHFSA-N
XLogP5.14
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide?
The IUPAC name of N-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide (CID 165036265) is N-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide.
What is the SMILES notation for N-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide?
The canonical SMILES for N-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide is CC(=O)Nc1cccc(Oc2ccc3c(ccc4onc([C@H]5CCC(=O)CC5=O)c43)c2)c1.
What is the InChIKey of N-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide?
The InChIKey is VALCWABGOSTMAP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-14(28)26-16-3-2-4-18(12-16)31-19-7-9-20-15(11-19)5-10-23-24(20)25(27-32-23)21-8-6-17(29)13-22(21)30/h2-5,7,9-12,21H,6,8,13H2,1H3,(H,26,28)/t21-/m0/s1.
What are the key properties of N-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide?
N-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide has a molecular weight of 428.44 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide is sourced from PubChem (CID 165036265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).