5-[hydroxy-(hydroxyamino)methyl]-3-[(4-naphthalen-1-yloxyphenyl)methyl]-1H-imidazol-2-one

C21H19N3O4 — CID 90871599

IUPAC5-[hydroxy-(hydroxyamino)methyl]-3-[(4-naphthalen-1-yloxyphenyl)methyl]-1H-imidazol-2-one
SMILESO=c1[nH]c(C(O)NO)cn1Cc1ccc(Oc2cccc3ccccc23)cc1
InChIInChI=1S/C21H19N3O4/c25-20(23-27)18-13-24(21(26)22-18)12-14-8-10-16(11-9-14)28-19-7-3-5-15-4-1-2-6-17(15)19/h1-11,13,20,23,25,27H,12H2,(H,22,26)
InChIKeyJJJRXRDMRIXVGQ-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.14
Rot. Bonds6

About 5-[hydroxy-(hydroxyamino)methyl]-3-[(4-naphthalen-1-yloxyphenyl)methyl]-1H-imidazol-2-one

5-[hydroxy-(hydroxyamino)methyl]-3-[(4-naphthalen-1-yloxyphenyl)methyl]-1H-imidazol-2-one (PubChem CID 90871599) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 5-[hydroxy-(hydroxyamino)methyl]-3-[(4-naphthalen-1-yloxyphenyl)methyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name5-[hydroxy-(hydroxyamino)methyl]-3-[(4-naphthalen-1-yloxyphenyl)methyl]-1H-imidazol-2-one
PubChem CID90871599
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name5-[hydroxy-(hydroxyamino)methyl]-3-[(4-naphthalen-1-yloxyphenyl)methyl]-1H-imidazol-2-one
SMILESO=c1[nH]c(C(O)NO)cn1Cc1ccc(Oc2cccc3ccccc23)cc1
InChIInChI=1S/C21H19N3O4/c25-20(23-27)18-13-24(21(26)22-18)12-14-8-10-16(11-9-14)28-19-7-3-5-15-4-1-2-6-17(15)19/h1-11,13,20,23,25,27H,12H2,(H,22,26)
InChIKeyJJJRXRDMRIXVGQ-UHFFFAOYSA-N
XLogP3.14
TPSA99.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[hydroxy-(hydroxyamino)methyl]-3-[(4-naphthalen-1-yloxyphenyl)methyl]-1H-imidazol-2-one?
The IUPAC name of 5-[hydroxy-(hydroxyamino)methyl]-3-[(4-naphthalen-1-yloxyphenyl)methyl]-1H-imidazol-2-one (CID 90871599) is 5-[hydroxy-(hydroxyamino)methyl]-3-[(4-naphthalen-1-yloxyphenyl)methyl]-1H-imidazol-2-one.
What is the SMILES notation for 5-[hydroxy-(hydroxyamino)methyl]-3-[(4-naphthalen-1-yloxyphenyl)methyl]-1H-imidazol-2-one?
The canonical SMILES for 5-[hydroxy-(hydroxyamino)methyl]-3-[(4-naphthalen-1-yloxyphenyl)methyl]-1H-imidazol-2-one is O=c1[nH]c(C(O)NO)cn1Cc1ccc(Oc2cccc3ccccc23)cc1.
What is the InChIKey of 5-[hydroxy-(hydroxyamino)methyl]-3-[(4-naphthalen-1-yloxyphenyl)methyl]-1H-imidazol-2-one?
The InChIKey is JJJRXRDMRIXVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-20(23-27)18-13-24(21(26)22-18)12-14-8-10-16(11-9-14)28-19-7-3-5-15-4-1-2-6-17(15)19/h1-11,13,20,23,25,27H,12H2,(H,22,26).
What are the key properties of 5-[hydroxy-(hydroxyamino)methyl]-3-[(4-naphthalen-1-yloxyphenyl)methyl]-1H-imidazol-2-one?
5-[hydroxy-(hydroxyamino)methyl]-3-[(4-naphthalen-1-yloxyphenyl)methyl]-1H-imidazol-2-one has a molecular weight of 377.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy-(hydroxyamino)methyl]-3-[(4-naphthalen-1-yloxyphenyl)methyl]-1H-imidazol-2-one is sourced from PubChem (CID 90871599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).