2-fluoro-5-[4-(4-heptoxyphenyl)phenyl]pyridine;2-fluoro-5-(1-pentoxy-4-phenylcyclohexa-2,5-dien-1-yl)pyridine

C46H50F2N2O2 — CID 67924027

IUPAC2-fluoro-5-[4-(4-heptoxyphenyl)phenyl]pyridine;2-fluoro-5-(1-pentoxy-4-phenylcyclohexa-2,5-dien-1-yl)pyridine
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(F)nc3)cc2)cc1.CCCCCOC1(c2ccc(F)nc2)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C24H26FNO.C22H24FNO/c1-2-3-4-5-6-17-27-23-14-11-20(12-15-23)19-7-9-21(10-8-19)22-13-16-24(25)26-18-22;1-2-3-7-16-25-22(20-10-11-21(23)24-17-20)14-12-19(13-15-22)18-8-5-4-6-9-18/h7-16,18H,2-6,17H2,1H3;4-6,8-15,17,19H,2-3,7,16H2,1H3
InChIKeyIMGBVXISOGGRCR-UHFFFAOYSA-N
MW700.91 g/mol
LogP12.44
Rot. Bonds16

About 2-fluoro-5-[4-(4-heptoxyphenyl)phenyl]pyridine;2-fluoro-5-(1-pentoxy-4-phenylcyclohexa-2,5-dien-1-yl)pyridine

2-fluoro-5-[4-(4-heptoxyphenyl)phenyl]pyridine;2-fluoro-5-(1-pentoxy-4-phenylcyclohexa-2,5-dien-1-yl)pyridine (PubChem CID 67924027) has the molecular formula C46H50F2N2O2 and a molecular weight of 700.91 g/mol. Its IUPAC name is 2-fluoro-5-[4-(4-heptoxyphenyl)phenyl]pyridine;2-fluoro-5-(1-pentoxy-4-phenylcyclohexa-2,5-dien-1-yl)pyridine.

Molecular Properties

Compound Name2-fluoro-5-[4-(4-heptoxyphenyl)phenyl]pyridine;2-fluoro-5-(1-pentoxy-4-phenylcyclohexa-2,5-dien-1-yl)pyridine
PubChem CID67924027
Molecular FormulaC46H50F2N2O2
Molecular Weight700.91 g/mol
Exact Mass700.38
IUPAC Name2-fluoro-5-[4-(4-heptoxyphenyl)phenyl]pyridine;2-fluoro-5-(1-pentoxy-4-phenylcyclohexa-2,5-dien-1-yl)pyridine
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(F)nc3)cc2)cc1.CCCCCOC1(c2ccc(F)nc2)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C24H26FNO.C22H24FNO/c1-2-3-4-5-6-17-27-23-14-11-20(12-15-23)19-7-9-21(10-8-19)22-13-16-24(25)26-18-22;1-2-3-7-16-25-22(20-10-11-21(23)24-17-20)14-12-19(13-15-22)18-8-5-4-6-9-18/h7-16,18H,2-6,17H2,1H3;4-6,8-15,17,19H,2-3,7,16H2,1H3
InChIKeyIMGBVXISOGGRCR-UHFFFAOYSA-N
XLogP12.44
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.91
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-(4-heptoxyphenyl)phenyl]pyridine;2-fluoro-5-(1-pentoxy-4-phenylcyclohexa-2,5-dien-1-yl)pyridine?
The IUPAC name of 2-fluoro-5-[4-(4-heptoxyphenyl)phenyl]pyridine;2-fluoro-5-(1-pentoxy-4-phenylcyclohexa-2,5-dien-1-yl)pyridine (CID 67924027) is 2-fluoro-5-[4-(4-heptoxyphenyl)phenyl]pyridine;2-fluoro-5-(1-pentoxy-4-phenylcyclohexa-2,5-dien-1-yl)pyridine.
What is the SMILES notation for 2-fluoro-5-[4-(4-heptoxyphenyl)phenyl]pyridine;2-fluoro-5-(1-pentoxy-4-phenylcyclohexa-2,5-dien-1-yl)pyridine?
The canonical SMILES for 2-fluoro-5-[4-(4-heptoxyphenyl)phenyl]pyridine;2-fluoro-5-(1-pentoxy-4-phenylcyclohexa-2,5-dien-1-yl)pyridine is CCCCCCCOc1ccc(-c2ccc(-c3ccc(F)nc3)cc2)cc1.CCCCCOC1(c2ccc(F)nc2)C=CC(c2ccccc2)C=C1.
What is the InChIKey of 2-fluoro-5-[4-(4-heptoxyphenyl)phenyl]pyridine;2-fluoro-5-(1-pentoxy-4-phenylcyclohexa-2,5-dien-1-yl)pyridine?
The InChIKey is IMGBVXISOGGRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO.C22H24FNO/c1-2-3-4-5-6-17-27-23-14-11-20(12-15-23)19-7-9-21(10-8-19)22-13-16-24(25)26-18-22;1-2-3-7-16-25-22(20-10-11-21(23)24-17-20)14-12-19(13-15-22)18-8-5-4-6-9-18/h7-16,18H,2-6,17H2,1H3;4-6,8-15,17,19H,2-3,7,16H2,1H3.
What are the key properties of 2-fluoro-5-[4-(4-heptoxyphenyl)phenyl]pyridine;2-fluoro-5-(1-pentoxy-4-phenylcyclohexa-2,5-dien-1-yl)pyridine?
2-fluoro-5-[4-(4-heptoxyphenyl)phenyl]pyridine;2-fluoro-5-(1-pentoxy-4-phenylcyclohexa-2,5-dien-1-yl)pyridine has a molecular weight of 700.91 g/mol, XLogP of 12.44, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-(4-heptoxyphenyl)phenyl]pyridine;2-fluoro-5-(1-pentoxy-4-phenylcyclohexa-2,5-dien-1-yl)pyridine is sourced from PubChem (CID 67924027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).