2-[1-[4-[3-(4-fluorophenyl)phenyl]naphthalen-1-yl]ethenoxy]aniline

C30H22FNO — CID 170397559

IUPAC2-[1-[4-[3-(4-fluorophenyl)phenyl]naphthalen-1-yl]ethenoxy]aniline
SMILESC=C(Oc1ccccc1N)c1ccc(-c2cccc(-c3ccc(F)cc3)c2)c2ccccc12
InChIInChI=1S/C30H22FNO/c1-20(33-30-12-5-4-11-29(30)32)25-17-18-26(28-10-3-2-9-27(25)28)23-8-6-7-22(19-23)21-13-15-24(31)16-14-21/h2-19H,1,32H2
InChIKeyZKSXRNGRRPHEEY-UHFFFAOYSA-N
MW431.51 g/mol
LogP7.94
Rot. Bonds5

About 2-[1-[4-[3-(4-fluorophenyl)phenyl]naphthalen-1-yl]ethenoxy]aniline

2-[1-[4-[3-(4-fluorophenyl)phenyl]naphthalen-1-yl]ethenoxy]aniline (PubChem CID 170397559) has the molecular formula C30H22FNO and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[1-[4-[3-(4-fluorophenyl)phenyl]naphthalen-1-yl]ethenoxy]aniline.

Molecular Properties

Compound Name2-[1-[4-[3-(4-fluorophenyl)phenyl]naphthalen-1-yl]ethenoxy]aniline
PubChem CID170397559
Molecular FormulaC30H22FNO
Molecular Weight431.51 g/mol
Exact Mass431.17
IUPAC Name2-[1-[4-[3-(4-fluorophenyl)phenyl]naphthalen-1-yl]ethenoxy]aniline
SMILESC=C(Oc1ccccc1N)c1ccc(-c2cccc(-c3ccc(F)cc3)c2)c2ccccc12
InChIInChI=1S/C30H22FNO/c1-20(33-30-12-5-4-11-29(30)32)25-17-18-26(28-10-3-2-9-27(25)28)23-8-6-7-22(19-23)21-13-15-24(31)16-14-21/h2-19H,1,32H2
InChIKeyZKSXRNGRRPHEEY-UHFFFAOYSA-N
XLogP7.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[3-(4-fluorophenyl)phenyl]naphthalen-1-yl]ethenoxy]aniline?
The IUPAC name of 2-[1-[4-[3-(4-fluorophenyl)phenyl]naphthalen-1-yl]ethenoxy]aniline (CID 170397559) is 2-[1-[4-[3-(4-fluorophenyl)phenyl]naphthalen-1-yl]ethenoxy]aniline.
What is the SMILES notation for 2-[1-[4-[3-(4-fluorophenyl)phenyl]naphthalen-1-yl]ethenoxy]aniline?
The canonical SMILES for 2-[1-[4-[3-(4-fluorophenyl)phenyl]naphthalen-1-yl]ethenoxy]aniline is C=C(Oc1ccccc1N)c1ccc(-c2cccc(-c3ccc(F)cc3)c2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[3-(4-fluorophenyl)phenyl]naphthalen-1-yl]ethenoxy]aniline?
The InChIKey is ZKSXRNGRRPHEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FNO/c1-20(33-30-12-5-4-11-29(30)32)25-17-18-26(28-10-3-2-9-27(25)28)23-8-6-7-22(19-23)21-13-15-24(31)16-14-21/h2-19H,1,32H2.
What are the key properties of 2-[1-[4-[3-(4-fluorophenyl)phenyl]naphthalen-1-yl]ethenoxy]aniline?
2-[1-[4-[3-(4-fluorophenyl)phenyl]naphthalen-1-yl]ethenoxy]aniline has a molecular weight of 431.51 g/mol, XLogP of 7.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[3-(4-fluorophenyl)phenyl]naphthalen-1-yl]ethenoxy]aniline is sourced from PubChem (CID 170397559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).