5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

C20H18ClF3N2O5 — CID 2911939

IUPAC5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C20H18ClF3N2O5/c1-2-31-14-9-11(5-8-13(14)27)16-15(17(28)10-3-6-12(21)7-4-10)19(30,20(22,23)24)26-18(29)25-16/h3-9,15-16,27,30H,2H2,1H3,(H2,25,26,29)
InChIKeyGVRCKTDQJDJBPP-UHFFFAOYSA-N
MW458.82 g/mol
LogP3.55
Rot. Bonds5

About 5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 2911939) has the molecular formula C20H18ClF3N2O5 and a molecular weight of 458.82 g/mol. Its IUPAC name is 5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID2911939
Molecular FormulaC20H18ClF3N2O5
Molecular Weight458.82 g/mol
Exact Mass458.09
IUPAC Name5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C20H18ClF3N2O5/c1-2-31-14-9-11(5-8-13(14)27)16-15(17(28)10-3-6-12(21)7-4-10)19(30,20(22,23)24)26-18(29)25-16/h3-9,15-16,27,30H,2H2,1H3,(H2,25,26,29)
InChIKeyGVRCKTDQJDJBPP-UHFFFAOYSA-N
XLogP3.55
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.82
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 2911939) is 5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is CCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is GVRCKTDQJDJBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O5/c1-2-31-14-9-11(5-8-13(14)27)16-15(17(28)10-3-6-12(21)7-4-10)19(30,20(22,23)24)26-18(29)25-16/h3-9,15-16,27,30H,2H2,1H3,(H2,25,26,29).
What are the key properties of 5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 458.82 g/mol, XLogP of 3.55, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobenzoyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 2911939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).