3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline

C31H31FN2 — CID 142372752

IUPAC3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline
SMILESC=CC1=CN(Cc2ccc(-c3ccccc3)cc2)c2cc(N3CCC(CC)C3)c(F)cc2C1=C
InChIInChI=1S/C31H31FN2/c1-4-23-15-16-33(19-23)31-18-30-28(17-29(31)32)22(3)25(5-2)21-34(30)20-24-11-13-27(14-12-24)26-9-7-6-8-10-26/h5-14,17-18,21,23H,2-4,15-16,19-20H2,1H3
InChIKeyWPYDPWGJJQYHRJ-UHFFFAOYSA-N
MW450.60 g/mol
LogP7.83
Rot. Bonds6

About 3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline

3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline (PubChem CID 142372752) has the molecular formula C31H31FN2 and a molecular weight of 450.60 g/mol. Its IUPAC name is 3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline.

Molecular Properties

Compound Name3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline
PubChem CID142372752
Molecular FormulaC31H31FN2
Molecular Weight450.60 g/mol
Exact Mass450.25
IUPAC Name3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline
SMILESC=CC1=CN(Cc2ccc(-c3ccccc3)cc2)c2cc(N3CCC(CC)C3)c(F)cc2C1=C
InChIInChI=1S/C31H31FN2/c1-4-23-15-16-33(19-23)31-18-30-28(17-29(31)32)22(3)25(5-2)21-34(30)20-24-11-13-27(14-12-24)26-9-7-6-8-10-26/h5-14,17-18,21,23H,2-4,15-16,19-20H2,1H3
InChIKeyWPYDPWGJJQYHRJ-UHFFFAOYSA-N
XLogP7.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline?
The IUPAC name of 3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline (CID 142372752) is 3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline.
What is the SMILES notation for 3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline?
The canonical SMILES for 3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline is C=CC1=CN(Cc2ccc(-c3ccccc3)cc2)c2cc(N3CCC(CC)C3)c(F)cc2C1=C.
What is the InChIKey of 3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline?
The InChIKey is WPYDPWGJJQYHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2/c1-4-23-15-16-33(19-23)31-18-30-28(17-29(31)32)22(3)25(5-2)21-34(30)20-24-11-13-27(14-12-24)26-9-7-6-8-10-26/h5-14,17-18,21,23H,2-4,15-16,19-20H2,1H3.
What are the key properties of 3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline?
3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline has a molecular weight of 450.60 g/mol, XLogP of 7.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline is sourced from PubChem (CID 142372752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).