8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C26H26N4O6 — CID 53044199

IUPAC8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)COC3c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H26N4O6/c1-26(2)14-36-23(16-6-10-17(11-7-16)30(33)34)22-21-19(24(31)28(4)25(32)27(21)3)20(29(22)26)15-8-12-18(35-5)13-9-15/h6-13,23H,14H2,1-5H3
InChIKeyUTLSYZDRADLOOQ-UHFFFAOYSA-N
MW490.52 g/mol
LogP3.48
Rot. Bonds4

About 8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 53044199) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID53044199
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)COC3c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H26N4O6/c1-26(2)14-36-23(16-6-10-17(11-7-16)30(33)34)22-21-19(24(31)28(4)25(32)27(21)3)20(29(22)26)15-8-12-18(35-5)13-9-15/h6-13,23H,14H2,1-5H3
InChIKeyUTLSYZDRADLOOQ-UHFFFAOYSA-N
XLogP3.48
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The IUPAC name of 8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 53044199) is 8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.
What is the SMILES notation for 8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The canonical SMILES for 8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)COC3c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is UTLSYZDRADLOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-26(2)14-36-23(16-6-10-17(11-7-16)30(33)34)22-21-19(24(31)28(4)25(32)27(21)3)20(29(22)26)15-8-12-18(35-5)13-9-15/h6-13,23H,14H2,1-5H3.
What are the key properties of 8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 490.52 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-13-(4-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 53044199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).