8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C25H24ClN3O6 — CID 4972959

IUPAC8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCOc1cc(C2OCCn3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc(OC)c1O
InChIInChI=1S/C25H24ClN3O6/c1-27-20-18(24(31)28(2)25(27)32)19(13-5-7-15(26)8-6-13)29-9-10-35-23(21(20)29)14-11-16(33-3)22(30)17(12-14)34-4/h5-8,11-12,23,30H,9-10H2,1-4H3
InChIKeyWIYPGRJYHRKLRS-UHFFFAOYSA-N
MW497.94 g/mol
LogP3.20
Rot. Bonds4

About 8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 4972959) has the molecular formula C25H24ClN3O6 and a molecular weight of 497.94 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

Compound Name8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID4972959
Molecular FormulaC25H24ClN3O6
Molecular Weight497.94 g/mol
Exact Mass497.14
IUPAC Name8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCOc1cc(C2OCCn3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc(OC)c1O
InChIInChI=1S/C25H24ClN3O6/c1-27-20-18(24(31)28(2)25(27)32)19(13-5-7-15(26)8-6-13)29-9-10-35-23(21(20)29)14-11-16(33-3)22(30)17(12-14)34-4/h5-8,11-12,23,30H,9-10H2,1-4H3
InChIKeyWIYPGRJYHRKLRS-UHFFFAOYSA-N
XLogP3.20
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.94
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The IUPAC name of 8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 4972959) is 8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-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-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The canonical SMILES for 8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is COc1cc(C2OCCn3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc(OC)c1O.
What is the InChIKey of 8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is WIYPGRJYHRKLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O6/c1-27-20-18(24(31)28(2)25(27)32)19(13-5-7-15(26)8-6-13)29-9-10-35-23(21(20)29)14-11-16(33-3)22(30)17(12-14)34-4/h5-8,11-12,23,30H,9-10H2,1-4H3.
What are the key properties of 8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 497.94 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 4972959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).