1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea

C25H21F3N4O4 — CID 155149775

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc2c(c1)C(=O)N(c1ccc(OC(F)(F)F)cc1)C2O
InChIInChI=1S/C25H21F3N4O4/c1-14-4-3-5-15(2)21(14)30-24(35)31-29-13-16-6-11-19-20(12-16)23(34)32(22(19)33)17-7-9-18(10-8-17)36-25(26,27)28/h3-13,22,33H,1-2H3,(H2,30,31,35)/b29-13+
InChIKeyLVOFLXHEHMROKX-VFLNYLIXSA-N
MW498.46 g/mol
LogP5.01
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea

1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea (PubChem CID 155149775) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea
PubChem CID155149775
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc2c(c1)C(=O)N(c1ccc(OC(F)(F)F)cc1)C2O
InChIInChI=1S/C25H21F3N4O4/c1-14-4-3-5-15(2)21(14)30-24(35)31-29-13-16-6-11-19-20(12-16)23(34)32(22(19)33)17-7-9-18(10-8-17)36-25(26,27)28/h3-13,22,33H,1-2H3,(H2,30,31,35)/b29-13+
InChIKeyLVOFLXHEHMROKX-VFLNYLIXSA-N
XLogP5.01
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea (CID 155149775) is 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea is Cc1cccc(C)c1NC(=O)N/N=C/c1ccc2c(c1)C(=O)N(c1ccc(OC(F)(F)F)cc1)C2O.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea?
The InChIKey is LVOFLXHEHMROKX-VFLNYLIXSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c1-14-4-3-5-15(2)21(14)30-24(35)31-29-13-16-6-11-19-20(12-16)23(34)32(22(19)33)17-7-9-18(10-8-17)36-25(26,27)28/h3-13,22,33H,1-2H3,(H2,30,31,35)/b29-13+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea?
1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea has a molecular weight of 498.46 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[(E)-[1-hydroxy-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-isoindol-5-yl]methylideneamino]urea is sourced from PubChem (CID 155149775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).