5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine

C33H28FN3O — CID 156852673

IUPAC5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine
SMILESCCCOc1ccccc1-c1ncc(-c2ncc(-c3ccc(F)nc3)cc2/C=C/c2ccccc2)cc1C
InChIInChI=1S/C33H28FN3O/c1-3-17-38-30-12-8-7-11-29(30)32-23(2)18-28(22-36-32)33-25(14-13-24-9-5-4-6-10-24)19-27(21-37-33)26-15-16-31(34)35-20-26/h4-16,18-22H,3,17H2,1-2H3/b14-13+
InChIKeyGEQRWTCPUNXQQN-BUHFOSPRSA-N
MW501.61 g/mol
LogP8.28
Rot. Bonds8

About 5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine

5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine (PubChem CID 156852673) has the molecular formula C33H28FN3O and a molecular weight of 501.61 g/mol. Its IUPAC name is 5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine.

Molecular Properties

Compound Name5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine
PubChem CID156852673
Molecular FormulaC33H28FN3O
Molecular Weight501.61 g/mol
Exact Mass501.22
IUPAC Name5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine
SMILESCCCOc1ccccc1-c1ncc(-c2ncc(-c3ccc(F)nc3)cc2/C=C/c2ccccc2)cc1C
InChIInChI=1S/C33H28FN3O/c1-3-17-38-30-12-8-7-11-29(30)32-23(2)18-28(22-36-32)33-25(14-13-24-9-5-4-6-10-24)19-27(21-37-33)26-15-16-31(34)35-20-26/h4-16,18-22H,3,17H2,1-2H3/b14-13+
InChIKeyGEQRWTCPUNXQQN-BUHFOSPRSA-N
XLogP8.28
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine?
The IUPAC name of 5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine (CID 156852673) is 5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine.
What is the SMILES notation for 5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine?
The canonical SMILES for 5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine is CCCOc1ccccc1-c1ncc(-c2ncc(-c3ccc(F)nc3)cc2/C=C/c2ccccc2)cc1C.
What is the InChIKey of 5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine?
The InChIKey is GEQRWTCPUNXQQN-BUHFOSPRSA-N. The full InChI is InChI=1S/C33H28FN3O/c1-3-17-38-30-12-8-7-11-29(30)32-23(2)18-28(22-36-32)33-25(14-13-24-9-5-4-6-10-24)19-27(21-37-33)26-15-16-31(34)35-20-26/h4-16,18-22H,3,17H2,1-2H3/b14-13+.
What are the key properties of 5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine?
5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine has a molecular weight of 501.61 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine is sourced from PubChem (CID 156852673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).