4-benzyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methylmorpholin-3-one

C19H22FNO2 — CID 90874029

IUPAC4-benzyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methylmorpholin-3-one
SMILESCC1COC(CC2=CCC(F)C=C2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H22FNO2/c1-14-13-23-18(11-15-7-9-17(20)10-8-15)19(22)21(14)12-16-5-3-2-4-6-16/h2-9,14,17-18H,10-13H2,1H3
InChIKeySADWMVIXRCVWDW-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.42
Rot. Bonds4

About 4-benzyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methylmorpholin-3-one

4-benzyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methylmorpholin-3-one (PubChem CID 90874029) has the molecular formula C19H22FNO2 and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-benzyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methylmorpholin-3-one.

Molecular Properties

Compound Name4-benzyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methylmorpholin-3-one
PubChem CID90874029
Molecular FormulaC19H22FNO2
Molecular Weight315.39 g/mol
Exact Mass315.16
IUPAC Name4-benzyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methylmorpholin-3-one
SMILESCC1COC(CC2=CCC(F)C=C2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H22FNO2/c1-14-13-23-18(11-15-7-9-17(20)10-8-15)19(22)21(14)12-16-5-3-2-4-6-16/h2-9,14,17-18H,10-13H2,1H3
InChIKeySADWMVIXRCVWDW-UHFFFAOYSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methylmorpholin-3-one?
The IUPAC name of 4-benzyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methylmorpholin-3-one (CID 90874029) is 4-benzyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methylmorpholin-3-one.
What is the SMILES notation for 4-benzyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methylmorpholin-3-one?
The canonical SMILES for 4-benzyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methylmorpholin-3-one is CC1COC(CC2=CCC(F)C=C2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methylmorpholin-3-one?
The InChIKey is SADWMVIXRCVWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2/c1-14-13-23-18(11-15-7-9-17(20)10-8-15)19(22)21(14)12-16-5-3-2-4-6-16/h2-9,14,17-18H,10-13H2,1H3.
What are the key properties of 4-benzyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methylmorpholin-3-one?
4-benzyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methylmorpholin-3-one has a molecular weight of 315.39 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methylmorpholin-3-one is sourced from PubChem (CID 90874029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).