1-(chrysen-1-ylmethyl)-4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-3,6-dihydro-2H-pyridine

C33H28FNO2 — CID 174395080

IUPAC1-(chrysen-1-ylmethyl)-4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-3,6-dihydro-2H-pyridine
SMILESFc1ccc(C2(C3=CCN(Cc4cccc5c4ccc4c6ccccc6ccc54)CC3)OCCO2)cc1
InChIInChI=1S/C33H28FNO2/c34-27-11-9-25(10-12-27)33(36-20-21-37-33)26-16-18-35(19-17-26)22-24-5-3-7-30-29(24)14-15-31-28-6-2-1-4-23(28)8-13-32(30)31/h1-16H,17-22H2
InChIKeyOSXMTLLEQLEBFD-UHFFFAOYSA-N
MW489.59 g/mol
LogP7.32
Rot. Bonds4

About 1-(chrysen-1-ylmethyl)-4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-3,6-dihydro-2H-pyridine

1-(chrysen-1-ylmethyl)-4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-3,6-dihydro-2H-pyridine (PubChem CID 174395080) has the molecular formula C33H28FNO2 and a molecular weight of 489.59 g/mol. Its IUPAC name is 1-(chrysen-1-ylmethyl)-4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(chrysen-1-ylmethyl)-4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-3,6-dihydro-2H-pyridine
PubChem CID174395080
Molecular FormulaC33H28FNO2
Molecular Weight489.59 g/mol
Exact Mass489.21
IUPAC Name1-(chrysen-1-ylmethyl)-4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-3,6-dihydro-2H-pyridine
SMILESFc1ccc(C2(C3=CCN(Cc4cccc5c4ccc4c6ccccc6ccc54)CC3)OCCO2)cc1
InChIInChI=1S/C33H28FNO2/c34-27-11-9-25(10-12-27)33(36-20-21-37-33)26-16-18-35(19-17-26)22-24-5-3-7-30-29(24)14-15-31-28-6-2-1-4-23(28)8-13-32(30)31/h1-16H,17-22H2
InChIKeyOSXMTLLEQLEBFD-UHFFFAOYSA-N
XLogP7.32
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chrysen-1-ylmethyl)-4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(chrysen-1-ylmethyl)-4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-3,6-dihydro-2H-pyridine (CID 174395080) is 1-(chrysen-1-ylmethyl)-4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(chrysen-1-ylmethyl)-4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(chrysen-1-ylmethyl)-4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-3,6-dihydro-2H-pyridine is Fc1ccc(C2(C3=CCN(Cc4cccc5c4ccc4c6ccccc6ccc54)CC3)OCCO2)cc1.
What is the InChIKey of 1-(chrysen-1-ylmethyl)-4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-3,6-dihydro-2H-pyridine?
The InChIKey is OSXMTLLEQLEBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FNO2/c34-27-11-9-25(10-12-27)33(36-20-21-37-33)26-16-18-35(19-17-26)22-24-5-3-7-30-29(24)14-15-31-28-6-2-1-4-23(28)8-13-32(30)31/h1-16H,17-22H2.
What are the key properties of 1-(chrysen-1-ylmethyl)-4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-3,6-dihydro-2H-pyridine?
1-(chrysen-1-ylmethyl)-4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-3,6-dihydro-2H-pyridine has a molecular weight of 489.59 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chrysen-1-ylmethyl)-4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 174395080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).