4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid

C27H26FNO4 — CID 70076703

IUPAC4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid
SMILESCC(c1ccc(-c2ccccc2)cc1)N1CC=C(c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H24FN.C2H2O4/c1-19(20-7-9-22(10-8-20)21-5-3-2-4-6-21)27-17-15-24(16-18-27)23-11-13-25(26)14-12-23;3-1(4)2(5)6/h2-15,19H,16-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyPGVFMRFRMCSXSW-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.50
Rot. Bonds4

About 4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid

4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid (PubChem CID 70076703) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid
PubChem CID70076703
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid
SMILESCC(c1ccc(-c2ccccc2)cc1)N1CC=C(c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H24FN.C2H2O4/c1-19(20-7-9-22(10-8-20)21-5-3-2-4-6-21)27-17-15-24(16-18-27)23-11-13-25(26)14-12-23;3-1(4)2(5)6/h2-15,19H,16-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyPGVFMRFRMCSXSW-UHFFFAOYSA-N
XLogP5.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid?
The IUPAC name of 4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid (CID 70076703) is 4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid?
The canonical SMILES for 4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid is CC(c1ccc(-c2ccccc2)cc1)N1CC=C(c2ccc(F)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid?
The InChIKey is PGVFMRFRMCSXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN.C2H2O4/c1-19(20-7-9-22(10-8-20)21-5-3-2-4-6-21)27-17-15-24(16-18-27)23-11-13-25(26)14-12-23;3-1(4)2(5)6/h2-15,19H,16-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid?
4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid has a molecular weight of 447.51 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[1-(4-phenylphenyl)ethyl]-3,6-dihydro-2H-pyridine;oxalic acid is sourced from PubChem (CID 70076703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).