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

C19H16ClF3N2O5 — CID 3147456

IUPAC5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C19H16ClF3N2O5/c1-30-13-8-10(4-7-12(13)26)15-14(16(27)9-2-5-11(20)6-3-9)18(29,19(21,22)23)25-17(28)24-15/h2-8,14-15,26,29H,1H3,(H2,24,25,28)
InChIKeyMJZCHUYGOTXWQZ-UHFFFAOYSA-N
MW444.79 g/mol
LogP3.16
Rot. Bonds4

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

5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 3147456) has the molecular formula C19H16ClF3N2O5 and a molecular weight of 444.79 g/mol. Its IUPAC name is 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID3147456
Molecular FormulaC19H16ClF3N2O5
Molecular Weight444.79 g/mol
Exact Mass444.07
IUPAC Name5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C19H16ClF3N2O5/c1-30-13-8-10(4-7-12(13)26)15-14(16(27)9-2-5-11(20)6-3-9)18(29,19(21,22)23)25-17(28)24-15/h2-8,14-15,26,29H,1H3,(H2,24,25,28)
InChIKeyMJZCHUYGOTXWQZ-UHFFFAOYSA-N
XLogP3.16
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.79
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 3147456) is 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is MJZCHUYGOTXWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O5/c1-30-13-8-10(4-7-12(13)26)15-14(16(27)9-2-5-11(20)6-3-9)18(29,19(21,22)23)25-17(28)24-15/h2-8,14-15,26,29H,1H3,(H2,24,25,28).
What are the key properties of 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 444.79 g/mol, XLogP of 3.16, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 3147456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).