6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C23H17Cl2F3N2O5 — CID 3248658

IUPAC6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C(=O)C2C(c3ccc(-c4cccc(Cl)c4Cl)o3)NC(=O)NC2(O)C(F)(F)F)cc1
InChIInChI=1S/C23H17Cl2F3N2O5/c1-34-12-7-5-11(6-8-12)20(31)17-19(29-21(32)30-22(17,33)23(26,27)28)16-10-9-15(35-16)13-3-2-4-14(24)18(13)25/h2-10,17,19,33H,1H3,(H2,29,30,32)
InChIKeyBDWOKAQBXOQMAD-UHFFFAOYSA-N
MW529.30 g/mol
LogP5.37
Rot. Bonds5

About 6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 3248658) has the molecular formula C23H17Cl2F3N2O5 and a molecular weight of 529.30 g/mol. Its IUPAC name is 6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID3248658
Molecular FormulaC23H17Cl2F3N2O5
Molecular Weight529.30 g/mol
Exact Mass528.05
IUPAC Name6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C(=O)C2C(c3ccc(-c4cccc(Cl)c4Cl)o3)NC(=O)NC2(O)C(F)(F)F)cc1
InChIInChI=1S/C23H17Cl2F3N2O5/c1-34-12-7-5-11(6-8-12)20(31)17-19(29-21(32)30-22(17,33)23(26,27)28)16-10-9-15(35-16)13-3-2-4-14(24)18(13)25/h2-10,17,19,33H,1H3,(H2,29,30,32)
InChIKeyBDWOKAQBXOQMAD-UHFFFAOYSA-N
XLogP5.37
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.30
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 3248658) is 6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1ccc(C(=O)C2C(c3ccc(-c4cccc(Cl)c4Cl)o3)NC(=O)NC2(O)C(F)(F)F)cc1.
What is the InChIKey of 6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is BDWOKAQBXOQMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N2O5/c1-34-12-7-5-11(6-8-12)20(31)17-19(29-21(32)30-22(17,33)23(26,27)28)16-10-9-15(35-16)13-3-2-4-14(24)18(13)25/h2-10,17,19,33H,1H3,(H2,29,30,32).
What are the key properties of 6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 529.30 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 3248658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).