3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one

C18H15FN2O2 — CID 1491612

IUPAC3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc2noc(-c3cccc(F)c3)c2c1
InChIInChI=1S/C18H15FN2O2/c1-21(2)9-8-17(22)12-6-7-16-15(11-12)18(23-20-16)13-4-3-5-14(19)10-13/h3-11H,1-2H3
InChIKeyVGHZNGUSIBINBU-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.89
Rot. Bonds4

About 3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one

3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one (PubChem CID 1491612) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one
PubChem CID1491612
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Name3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc2noc(-c3cccc(F)c3)c2c1
InChIInChI=1S/C18H15FN2O2/c1-21(2)9-8-17(22)12-6-7-16-15(11-12)18(23-20-16)13-4-3-5-14(19)10-13/h3-11H,1-2H3
InChIKeyVGHZNGUSIBINBU-UHFFFAOYSA-N
XLogP3.89
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one (CID 1491612) is 3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one is CN(C)C=CC(=O)c1ccc2noc(-c3cccc(F)c3)c2c1.
What is the InChIKey of 3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one?
The InChIKey is VGHZNGUSIBINBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2/c1-21(2)9-8-17(22)12-6-7-16-15(11-12)18(23-20-16)13-4-3-5-14(19)10-13/h3-11H,1-2H3.
What are the key properties of 3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one?
3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one has a molecular weight of 310.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 1491612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).