3-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyridine

C27H30FNO — CID 67637114

IUPAC3-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyridine
SMILESC=CCOc1ccc(-c2cc(CCCCCC(C)F)ccc2-c2cccnc2)cc1
InChIInChI=1S/C27H30FNO/c1-3-18-30-25-14-12-23(13-15-25)27-19-22(9-6-4-5-8-21(2)28)11-16-26(27)24-10-7-17-29-20-24/h3,7,10-17,19-21H,1,4-6,8-9,18H2,2H3
InChIKeyPBRODMQMVLZNNG-UHFFFAOYSA-N
MW403.54 g/mol
LogP7.44
Rot. Bonds11

About 3-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyridine

3-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyridine (PubChem CID 67637114) has the molecular formula C27H30FNO and a molecular weight of 403.54 g/mol. Its IUPAC name is 3-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyridine.

Molecular Properties

Compound Name3-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyridine
PubChem CID67637114
Molecular FormulaC27H30FNO
Molecular Weight403.54 g/mol
Exact Mass403.23
IUPAC Name3-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyridine
SMILESC=CCOc1ccc(-c2cc(CCCCCC(C)F)ccc2-c2cccnc2)cc1
InChIInChI=1S/C27H30FNO/c1-3-18-30-25-14-12-23(13-15-25)27-19-22(9-6-4-5-8-21(2)28)11-16-26(27)24-10-7-17-29-20-24/h3,7,10-17,19-21H,1,4-6,8-9,18H2,2H3
InChIKeyPBRODMQMVLZNNG-UHFFFAOYSA-N
XLogP7.44
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CT 1730; GR 259653X
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CID 6539770
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CID 6539771
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CID 6539772
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CID 6539774

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyridine?
The IUPAC name of 3-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyridine (CID 67637114) is 3-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyridine.
What is the SMILES notation for 3-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyridine?
The canonical SMILES for 3-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyridine is C=CCOc1ccc(-c2cc(CCCCCC(C)F)ccc2-c2cccnc2)cc1.
What is the InChIKey of 3-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyridine?
The InChIKey is PBRODMQMVLZNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO/c1-3-18-30-25-14-12-23(13-15-25)27-19-22(9-6-4-5-8-21(2)28)11-16-26(27)24-10-7-17-29-20-24/h3,7,10-17,19-21H,1,4-6,8-9,18H2,2H3.
What are the key properties of 3-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyridine?
3-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyridine has a molecular weight of 403.54 g/mol, XLogP of 7.44, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluoroheptyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyridine is sourced from PubChem (CID 67637114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).