3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione

C19H16BrF2N3O5 — CID 5021585

IUPAC3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1cc(C=NN2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)cc(Br)c1O
InChIInChI=1S/C19H16BrF2N3O5/c1-19(11-3-5-12(6-4-11)30-17(21)22)16(27)25(18(28)24-19)23-9-10-7-13(20)15(26)14(8-10)29-2/h3-9,17,26H,1-2H3,(H,24,28)
InChIKeyBXDSJUDHIDXTOS-UHFFFAOYSA-N
MW484.25 g/mol
LogP3.57
Rot. Bonds6

About 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione

3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione (PubChem CID 5021585) has the molecular formula C19H16BrF2N3O5 and a molecular weight of 484.25 g/mol. Its IUPAC name is 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
PubChem CID5021585
Molecular FormulaC19H16BrF2N3O5
Molecular Weight484.25 g/mol
Exact Mass483.02
IUPAC Name3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1cc(C=NN2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)cc(Br)c1O
InChIInChI=1S/C19H16BrF2N3O5/c1-19(11-3-5-12(6-4-11)30-17(21)22)16(27)25(18(28)24-19)23-9-10-7-13(20)15(26)14(8-10)29-2/h3-9,17,26H,1-2H3,(H,24,28)
InChIKeyBXDSJUDHIDXTOS-UHFFFAOYSA-N
XLogP3.57
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.25
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione (CID 5021585) is 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione is COc1cc(C=NN2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)cc(Br)c1O.
What is the InChIKey of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is BXDSJUDHIDXTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2N3O5/c1-19(11-3-5-12(6-4-11)30-17(21)22)16(27)25(18(28)24-19)23-9-10-7-13(20)15(26)14(8-10)29-2/h3-9,17,26H,1-2H3,(H,24,28).
What are the key properties of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 484.25 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 5021585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).