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

C22H15ClF3N3O6 — CID 3727153

IUPAC5-(4-chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(C(=O)c2ccc(Cl)cc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C22H15ClF3N3O6/c23-12-7-5-11(6-8-12)19(30)17-18(27-20(31)28-21(17,32)22(24,25)26)16-10-9-15(35-16)13-3-1-2-4-14(13)29(33)34/h1-10,17-18,32H,(H2,27,28,31)
InChIKeyVPRXUYOVNXDRRE-UHFFFAOYSA-N
MW509.82 g/mol
LogP4.61
Rot. Bonds5

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

5-(4-chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 3727153) has the molecular formula C22H15ClF3N3O6 and a molecular weight of 509.82 g/mol. Its IUPAC name is 5-(4-chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-(4-chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID3727153
Molecular FormulaC22H15ClF3N3O6
Molecular Weight509.82 g/mol
Exact Mass509.06
IUPAC Name5-(4-chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(C(=O)c2ccc(Cl)cc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C22H15ClF3N3O6/c23-12-7-5-11(6-8-12)19(30)17-18(27-20(31)28-21(17,32)22(24,25)26)16-10-9-15(35-16)13-3-1-2-4-14(13)29(33)34/h1-10,17-18,32H,(H2,27,28,31)
InChIKeyVPRXUYOVNXDRRE-UHFFFAOYSA-N
XLogP4.61
TPSA134.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.82
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-(4-chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 3727153) is 5-(4-chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-(4-chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-(4-chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(C(=O)c2ccc(Cl)cc2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 5-(4-chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is VPRXUYOVNXDRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O6/c23-12-7-5-11(6-8-12)19(30)17-18(27-20(31)28-21(17,32)22(24,25)26)16-10-9-15(35-16)13-3-1-2-4-14(13)29(33)34/h1-10,17-18,32H,(H2,27,28,31).
What are the key properties of 5-(4-chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-(4-chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 509.82 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 3727153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).