3-(4-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide

C21H22FNO2 — CID 1212751

IUPAC3-(4-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H22FNO2/c22-19-9-6-17(7-10-19)8-11-20(24)23-16-21(12-14-25-15-13-21)18-4-2-1-3-5-18/h1-11H,12-16H2,(H,23,24)
InChIKeyCGOIJSFVJPCOHI-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.70
Rot. Bonds5

About 3-(4-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide

3-(4-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide (PubChem CID 1212751) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide
PubChem CID1212751
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name3-(4-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H22FNO2/c22-19-9-6-17(7-10-19)8-11-20(24)23-16-21(12-14-25-15-13-21)18-4-2-1-3-5-18/h1-11H,12-16H2,(H,23,24)
InChIKeyCGOIJSFVJPCOHI-UHFFFAOYSA-N
XLogP3.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide (CID 1212751) is 3-(4-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide is O=C(C=Cc1ccc(F)cc1)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide?
The InChIKey is CGOIJSFVJPCOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2/c22-19-9-6-17(7-10-19)8-11-20(24)23-16-21(12-14-25-15-13-21)18-4-2-1-3-5-18/h1-11H,12-16H2,(H,23,24).
What are the key properties of 3-(4-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide?
3-(4-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide has a molecular weight of 339.41 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 1212751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).