(E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one

C19H18N2O2 — CID 6051947

IUPAC(E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one
SMILESCc1ccc(-c2onc3ccc(C(=O)/C=C/N(C)C)cc23)cc1
InChIInChI=1S/C19H18N2O2/c1-13-4-6-14(7-5-13)19-16-12-15(8-9-17(16)20-23-19)18(22)10-11-21(2)3/h4-12H,1-3H3/b11-10+
InChIKeyQBFHLENTAQLOLA-ZHACJKMWSA-N
MW306.37 g/mol
LogP4.06
Rot. Bonds4

About (E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one

(E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one (PubChem CID 6051947) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one
PubChem CID6051947
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one
SMILESCc1ccc(-c2onc3ccc(C(=O)/C=C/N(C)C)cc23)cc1
InChIInChI=1S/C19H18N2O2/c1-13-4-6-14(7-5-13)19-16-12-15(8-9-17(16)20-23-19)18(22)10-11-21(2)3/h4-12H,1-3H3/b11-10+
InChIKeyQBFHLENTAQLOLA-ZHACJKMWSA-N
XLogP4.06
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.06
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 (E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one (CID 6051947) is (E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one is Cc1ccc(-c2onc3ccc(C(=O)/C=C/N(C)C)cc23)cc1.
What is the InChIKey of (E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one?
The InChIKey is QBFHLENTAQLOLA-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-13-4-6-14(7-5-13)19-16-12-15(8-9-17(16)20-23-19)18(22)10-11-21(2)3/h4-12H,1-3H3/b11-10+.
What are the key properties of (E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one?
(E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one has a molecular weight of 306.37 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 6051947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).