4-phenyl-1,2-bis(3,4,5-trimethoxybenzoyl)-1,2,4-triazolidine-3,5-dione

C28H27N3O10 — CID 19775219

IUPAC4-phenyl-1,2-bis(3,4,5-trimethoxybenzoyl)-1,2,4-triazolidine-3,5-dione
SMILESCOc1cc(C(=O)n2c(=O)n(-c3ccccc3)c(=O)n2C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C28H27N3O10/c1-36-19-12-16(13-20(37-2)23(19)40-5)25(32)30-27(34)29(18-10-8-7-9-11-18)28(35)31(30)26(33)17-14-21(38-3)24(41-6)22(15-17)39-4/h7-15H,1-6H3
InChIKeyCZVUIQIYQXYJMR-UHFFFAOYSA-N
MW565.54 g/mol
LogP2.23
Rot. Bonds9

About 4-phenyl-1,2-bis(3,4,5-trimethoxybenzoyl)-1,2,4-triazolidine-3,5-dione

4-phenyl-1,2-bis(3,4,5-trimethoxybenzoyl)-1,2,4-triazolidine-3,5-dione (PubChem CID 19775219) has the molecular formula C28H27N3O10 and a molecular weight of 565.54 g/mol. Its IUPAC name is 4-phenyl-1,2-bis(3,4,5-trimethoxybenzoyl)-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-phenyl-1,2-bis(3,4,5-trimethoxybenzoyl)-1,2,4-triazolidine-3,5-dione
PubChem CID19775219
Molecular FormulaC28H27N3O10
Molecular Weight565.54 g/mol
Exact Mass565.17
IUPAC Name4-phenyl-1,2-bis(3,4,5-trimethoxybenzoyl)-1,2,4-triazolidine-3,5-dione
SMILESCOc1cc(C(=O)n2c(=O)n(-c3ccccc3)c(=O)n2C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C28H27N3O10/c1-36-19-12-16(13-20(37-2)23(19)40-5)25(32)30-27(34)29(18-10-8-7-9-11-18)28(35)31(30)26(33)17-14-21(38-3)24(41-6)22(15-17)39-4/h7-15H,1-6H3
InChIKeyCZVUIQIYQXYJMR-UHFFFAOYSA-N
XLogP2.23
TPSA138.45 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.54
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1,2-bis(3,4,5-trimethoxybenzoyl)-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-phenyl-1,2-bis(3,4,5-trimethoxybenzoyl)-1,2,4-triazolidine-3,5-dione (CID 19775219) is 4-phenyl-1,2-bis(3,4,5-trimethoxybenzoyl)-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-phenyl-1,2-bis(3,4,5-trimethoxybenzoyl)-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-phenyl-1,2-bis(3,4,5-trimethoxybenzoyl)-1,2,4-triazolidine-3,5-dione is COc1cc(C(=O)n2c(=O)n(-c3ccccc3)c(=O)n2C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 4-phenyl-1,2-bis(3,4,5-trimethoxybenzoyl)-1,2,4-triazolidine-3,5-dione?
The InChIKey is CZVUIQIYQXYJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O10/c1-36-19-12-16(13-20(37-2)23(19)40-5)25(32)30-27(34)29(18-10-8-7-9-11-18)28(35)31(30)26(33)17-14-21(38-3)24(41-6)22(15-17)39-4/h7-15H,1-6H3.
What are the key properties of 4-phenyl-1,2-bis(3,4,5-trimethoxybenzoyl)-1,2,4-triazolidine-3,5-dione?
4-phenyl-1,2-bis(3,4,5-trimethoxybenzoyl)-1,2,4-triazolidine-3,5-dione has a molecular weight of 565.54 g/mol, XLogP of 2.23, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1,2-bis(3,4,5-trimethoxybenzoyl)-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 19775219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).