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

C21H21F3N2O6 — CID 651771

IUPAC6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(OC)cc2)ccc1O
InChIInChI=1S/C21H21F3N2O6/c1-3-32-15-10-12(6-9-14(15)27)17-16(18(28)11-4-7-13(31-2)8-5-11)20(30,21(22,23)24)26-19(29)25-17/h4-10,16-17,27,30H,3H2,1-2H3,(H2,25,26,29)
InChIKeyKGUWKAPJHDUIMD-UHFFFAOYSA-N
MW454.40 g/mol
LogP2.90
Rot. Bonds6

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

6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 651771) has the molecular formula C21H21F3N2O6 and a molecular weight of 454.40 g/mol. Its IUPAC name is 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID651771
Molecular FormulaC21H21F3N2O6
Molecular Weight454.40 g/mol
Exact Mass454.14
IUPAC Name6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(OC)cc2)ccc1O
InChIInChI=1S/C21H21F3N2O6/c1-3-32-15-10-12(6-9-14(15)27)17-16(18(28)11-4-7-13(31-2)8-5-11)20(30,21(22,23)24)26-19(29)25-17/h4-10,16-17,27,30H,3H2,1-2H3,(H2,25,26,29)
InChIKeyKGUWKAPJHDUIMD-UHFFFAOYSA-N
XLogP2.90
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 651771) is 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is CCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(OC)cc2)ccc1O.
What is the InChIKey of 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is KGUWKAPJHDUIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O6/c1-3-32-15-10-12(6-9-14(15)27)17-16(18(28)11-4-7-13(31-2)8-5-11)20(30,21(22,23)24)26-19(29)25-17/h4-10,16-17,27,30H,3H2,1-2H3,(H2,25,26,29).
What are the key properties of 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 454.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 651771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).