3-(4-chlorophenyl)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-hydroxyurea

C18H19ClN2O3 — CID 134871171

IUPAC3-(4-chlorophenyl)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-hydroxyurea
SMILESCC1(C)Cc2cccc(CN(O)C(=O)Nc3ccc(Cl)cc3)c2O1
InChIInChI=1S/C18H19ClN2O3/c1-18(2)10-12-4-3-5-13(16(12)24-18)11-21(23)17(22)20-15-8-6-14(19)7-9-15/h3-9,23H,10-11H2,1-2H3,(H,20,22)
InChIKeyFEHCWDZNAVIENG-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.48
Rot. Bonds3

About 3-(4-chlorophenyl)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-hydroxyurea

3-(4-chlorophenyl)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-hydroxyurea (PubChem CID 134871171) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-hydroxyurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-hydroxyurea
PubChem CID134871171
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name3-(4-chlorophenyl)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-hydroxyurea
SMILESCC1(C)Cc2cccc(CN(O)C(=O)Nc3ccc(Cl)cc3)c2O1
InChIInChI=1S/C18H19ClN2O3/c1-18(2)10-12-4-3-5-13(16(12)24-18)11-21(23)17(22)20-15-8-6-14(19)7-9-15/h3-9,23H,10-11H2,1-2H3,(H,20,22)
InChIKeyFEHCWDZNAVIENG-UHFFFAOYSA-N
XLogP4.48
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 3-(4-chlorophenyl)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-hydroxyurea?
The IUPAC name of 3-(4-chlorophenyl)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-hydroxyurea (CID 134871171) is 3-(4-chlorophenyl)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-hydroxyurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-hydroxyurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-hydroxyurea is CC1(C)Cc2cccc(CN(O)C(=O)Nc3ccc(Cl)cc3)c2O1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-hydroxyurea?
The InChIKey is FEHCWDZNAVIENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-18(2)10-12-4-3-5-13(16(12)24-18)11-21(23)17(22)20-15-8-6-14(19)7-9-15/h3-9,23H,10-11H2,1-2H3,(H,20,22).
What are the key properties of 3-(4-chlorophenyl)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-hydroxyurea?
3-(4-chlorophenyl)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-hydroxyurea has a molecular weight of 346.81 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-hydroxyurea is sourced from PubChem (CID 134871171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).