4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,6-dihydro-2H-pyridine

C29H31ClFNO2 — CID 175864924

About 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,6-dihydro-2H-pyridine

4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,6-dihydro-2H-pyridine (PubChem CID 175864924) has the molecular formula C29H31ClFNO2 and a molecular weight of 480.02 g/mol. Its IUPAC name is 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

• Compound Name: 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,6-dihydro-2H-pyridine
• PubChem CID: 175864924
• Molecular Formula: C29H31ClFNO2
• Molecular Weight: 480.02 g/mol
• Exact Mass: 479.20
• IUPAC Name: 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,6-dihydro-2H-pyridine
• SMILES: Fc1cc(Cl)ccc1COc1cccc(C2=CCN(CC3C=CC=C[C@@H]3CC3CCO3)CC2)c1
• InChI: InChI=1S/C29H31ClFNO2/c30-26-9-8-25(29(31)18-26)20-34-27-7-3-6-22(16-27)21-10-13-32(14-11-21)19-24-5-2-1-4-23(24)17-28-12-15-33-28/h1-10,16,18,23-24,28H,11-15,17,19-20H2/t23-,24?,28?/m1/s1
• InChIKey: FQEJSWYZCSIDRG-QXIWCURZSA-N
• XLogP: 6.68
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.02
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,6-dihydro-2H-pyridine?

The IUPAC name of 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,6-dihydro-2H-pyridine (CID 175864924) is 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,6-dihydro-2H-pyridine.

What is the SMILES notation for 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,6-dihydro-2H-pyridine?

The canonical SMILES for 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,6-dihydro-2H-pyridine is Fc1cc(Cl)ccc1COc1cccc(C2=CCN(CC3C=CC=C[C@@H]3CC3CCO3)CC2)c1.

What is the InChIKey of 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,6-dihydro-2H-pyridine?

The InChIKey is FQEJSWYZCSIDRG-QXIWCURZSA-N. The full InChI is InChI=1S/C29H31ClFNO2/c30-26-9-8-25(29(31)18-26)20-34-27-7-3-6-22(16-27)21-10-13-32(14-11-21)19-24-5-2-1-4-23(24)17-28-12-15-33-28/h1-10,16,18,23-24,28H,11-15,17,19-20H2/t23-,24?,28?/m1/s1.

What are the key properties of 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,6-dihydro-2H-pyridine?

4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,6-dihydro-2H-pyridine has a molecular weight of 480.02 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1-[[(6S)-6-(oxetan-2-ylmethyl)cyclohexa-2,4-dien-1-yl]methyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 175864924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).