(E)-3-(4-fluorophenyl)-N-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]prop-2-enamide

C19H17FN2O4 — CID 167437635

IUPAC(E)-3-(4-fluorophenyl)-N-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]prop-2-enamide
SMILESCOc1ccc2c(c1)oc(=O)n2CCNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O4/c1-25-15-7-8-16-17(12-15)26-19(24)22(16)11-10-21-18(23)9-4-13-2-5-14(20)6-3-13/h2-9,12H,10-11H2,1H3,(H,21,23)/b9-4+
InChIKeyUPHKCNDGERFFMD-RUDMXATFSA-N
MW356.35 g/mol
LogP2.57
Rot. Bonds6

About (E)-3-(4-fluorophenyl)-N-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]prop-2-enamide (PubChem CID 167437635) has the molecular formula C19H17FN2O4 and a molecular weight of 356.35 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]prop-2-enamide
PubChem CID167437635
Molecular FormulaC19H17FN2O4
Molecular Weight356.35 g/mol
Exact Mass356.12
IUPAC Name(E)-3-(4-fluorophenyl)-N-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]prop-2-enamide
SMILESCOc1ccc2c(c1)oc(=O)n2CCNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O4/c1-25-15-7-8-16-17(12-15)26-19(24)22(16)11-10-21-18(23)9-4-13-2-5-14(20)6-3-13/h2-9,12H,10-11H2,1H3,(H,21,23)/b9-4+
InChIKeyUPHKCNDGERFFMD-RUDMXATFSA-N
XLogP2.57
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-N-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]prop-2-enamide (CID 167437635) is (E)-3-(4-fluorophenyl)-N-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]prop-2-enamide is COc1ccc2c(c1)oc(=O)n2CCNC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]prop-2-enamide?
The InChIKey is UPHKCNDGERFFMD-RUDMXATFSA-N. The full InChI is InChI=1S/C19H17FN2O4/c1-25-15-7-8-16-17(12-15)26-19(24)22(16)11-10-21-18(23)9-4-13-2-5-14(20)6-3-13/h2-9,12H,10-11H2,1H3,(H,21,23)/b9-4+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]prop-2-enamide has a molecular weight of 356.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[2-(6-methoxy-2-oxo-1,3-benzoxazol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 167437635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).