ethane;1-[3-[(3-fluoro-4-methylphenoxy)methyl]-4-morpholin-4-ylphenyl]pyrrolidin-2-one

C24H31FN2O3 — CID 143410224

IUPACethane;1-[3-[(3-fluoro-4-methylphenoxy)methyl]-4-morpholin-4-ylphenyl]pyrrolidin-2-one
SMILESCC.Cc1ccc(OCc2cc(N3CCCC3=O)ccc2N2CCOCC2)cc1F
InChIInChI=1S/C22H25FN2O3.C2H6/c1-16-4-6-19(14-20(16)23)28-15-17-13-18(25-8-2-3-22(25)26)5-7-21(17)24-9-11-27-12-10-24;1-2/h4-7,13-14H,2-3,8-12,15H2,1H3;1-2H3
InChIKeyRXPBCRHXJQQALD-UHFFFAOYSA-N
MW414.52 g/mol
LogP4.70
Rot. Bonds5

About ethane;1-[3-[(3-fluoro-4-methylphenoxy)methyl]-4-morpholin-4-ylphenyl]pyrrolidin-2-one

ethane;1-[3-[(3-fluoro-4-methylphenoxy)methyl]-4-morpholin-4-ylphenyl]pyrrolidin-2-one (PubChem CID 143410224) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is ethane;1-[3-[(3-fluoro-4-methylphenoxy)methyl]-4-morpholin-4-ylphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Nameethane;1-[3-[(3-fluoro-4-methylphenoxy)methyl]-4-morpholin-4-ylphenyl]pyrrolidin-2-one
PubChem CID143410224
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Nameethane;1-[3-[(3-fluoro-4-methylphenoxy)methyl]-4-morpholin-4-ylphenyl]pyrrolidin-2-one
SMILESCC.Cc1ccc(OCc2cc(N3CCCC3=O)ccc2N2CCOCC2)cc1F
InChIInChI=1S/C22H25FN2O3.C2H6/c1-16-4-6-19(14-20(16)23)28-15-17-13-18(25-8-2-3-22(25)26)5-7-21(17)24-9-11-27-12-10-24;1-2/h4-7,13-14H,2-3,8-12,15H2,1H3;1-2H3
InChIKeyRXPBCRHXJQQALD-UHFFFAOYSA-N
XLogP4.70
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-[(3-fluoro-4-methylphenoxy)methyl]-4-morpholin-4-ylphenyl]pyrrolidin-2-one?
The IUPAC name of ethane;1-[3-[(3-fluoro-4-methylphenoxy)methyl]-4-morpholin-4-ylphenyl]pyrrolidin-2-one (CID 143410224) is ethane;1-[3-[(3-fluoro-4-methylphenoxy)methyl]-4-morpholin-4-ylphenyl]pyrrolidin-2-one.
What is the SMILES notation for ethane;1-[3-[(3-fluoro-4-methylphenoxy)methyl]-4-morpholin-4-ylphenyl]pyrrolidin-2-one?
The canonical SMILES for ethane;1-[3-[(3-fluoro-4-methylphenoxy)methyl]-4-morpholin-4-ylphenyl]pyrrolidin-2-one is CC.Cc1ccc(OCc2cc(N3CCCC3=O)ccc2N2CCOCC2)cc1F.
What is the InChIKey of ethane;1-[3-[(3-fluoro-4-methylphenoxy)methyl]-4-morpholin-4-ylphenyl]pyrrolidin-2-one?
The InChIKey is RXPBCRHXJQQALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3.C2H6/c1-16-4-6-19(14-20(16)23)28-15-17-13-18(25-8-2-3-22(25)26)5-7-21(17)24-9-11-27-12-10-24;1-2/h4-7,13-14H,2-3,8-12,15H2,1H3;1-2H3.
What are the key properties of ethane;1-[3-[(3-fluoro-4-methylphenoxy)methyl]-4-morpholin-4-ylphenyl]pyrrolidin-2-one?
ethane;1-[3-[(3-fluoro-4-methylphenoxy)methyl]-4-morpholin-4-ylphenyl]pyrrolidin-2-one has a molecular weight of 414.52 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-[(3-fluoro-4-methylphenoxy)methyl]-4-morpholin-4-ylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 143410224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).