4-[2-(4-fluorophenyl)-1-naphthalen-1-ylethoxy]aniline;pyrrolidin-2-one

C28H27FN2O2 — CID 143373063

IUPAC4-[2-(4-fluorophenyl)-1-naphthalen-1-ylethoxy]aniline;pyrrolidin-2-one
SMILESNc1ccc(OC(Cc2ccc(F)cc2)c2cccc3ccccc23)cc1.O=C1CCCN1
InChIInChI=1S/C24H20FNO.C4H7NO/c25-19-10-8-17(9-11-19)16-24(27-21-14-12-20(26)13-15-21)23-7-3-5-18-4-1-2-6-22(18)23;6-4-2-1-3-5-4/h1-15,24H,16,26H2;1-3H2,(H,5,6)
InChIKeyDSLSAKKSSMIHST-UHFFFAOYSA-N
MW442.53 g/mol
LogP5.82
Rot. Bonds5

About 4-[2-(4-fluorophenyl)-1-naphthalen-1-ylethoxy]aniline;pyrrolidin-2-one

4-[2-(4-fluorophenyl)-1-naphthalen-1-ylethoxy]aniline;pyrrolidin-2-one (PubChem CID 143373063) has the molecular formula C28H27FN2O2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-1-naphthalen-1-ylethoxy]aniline;pyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-1-naphthalen-1-ylethoxy]aniline;pyrrolidin-2-one
PubChem CID143373063
Molecular FormulaC28H27FN2O2
Molecular Weight442.53 g/mol
Exact Mass442.21
IUPAC Name4-[2-(4-fluorophenyl)-1-naphthalen-1-ylethoxy]aniline;pyrrolidin-2-one
SMILESNc1ccc(OC(Cc2ccc(F)cc2)c2cccc3ccccc23)cc1.O=C1CCCN1
InChIInChI=1S/C24H20FNO.C4H7NO/c25-19-10-8-17(9-11-19)16-24(27-21-14-12-20(26)13-15-21)23-7-3-5-18-4-1-2-6-22(18)23;6-4-2-1-3-5-4/h1-15,24H,16,26H2;1-3H2,(H,5,6)
InChIKeyDSLSAKKSSMIHST-UHFFFAOYSA-N
XLogP5.82
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-1-naphthalen-1-ylethoxy]aniline;pyrrolidin-2-one?
The IUPAC name of 4-[2-(4-fluorophenyl)-1-naphthalen-1-ylethoxy]aniline;pyrrolidin-2-one (CID 143373063) is 4-[2-(4-fluorophenyl)-1-naphthalen-1-ylethoxy]aniline;pyrrolidin-2-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-1-naphthalen-1-ylethoxy]aniline;pyrrolidin-2-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)-1-naphthalen-1-ylethoxy]aniline;pyrrolidin-2-one is Nc1ccc(OC(Cc2ccc(F)cc2)c2cccc3ccccc23)cc1.O=C1CCCN1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-1-naphthalen-1-ylethoxy]aniline;pyrrolidin-2-one?
The InChIKey is DSLSAKKSSMIHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO.C4H7NO/c25-19-10-8-17(9-11-19)16-24(27-21-14-12-20(26)13-15-21)23-7-3-5-18-4-1-2-6-22(18)23;6-4-2-1-3-5-4/h1-15,24H,16,26H2;1-3H2,(H,5,6).
What are the key properties of 4-[2-(4-fluorophenyl)-1-naphthalen-1-ylethoxy]aniline;pyrrolidin-2-one?
4-[2-(4-fluorophenyl)-1-naphthalen-1-ylethoxy]aniline;pyrrolidin-2-one has a molecular weight of 442.53 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-1-naphthalen-1-ylethoxy]aniline;pyrrolidin-2-one is sourced from PubChem (CID 143373063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).