2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyridine

C32H38FNO — CID 70260751

IUPAC2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyridine
SMILESC=CCc1ccc(-c2ccc(-c3ccc(C=CCCCC(C)OCCCCC)cn3)cc2)cc1F
InChIInChI=1S/C32H38FNO/c1-4-6-10-22-35-25(3)12-8-7-9-13-26-14-21-32(34-24-26)29-18-15-27(16-19-29)30-20-17-28(11-5-2)31(33)23-30/h5,9,13-21,23-25H,2,4,6-8,10-12,22H2,1,3H3
InChIKeyNBKYXGUJYROLRR-UHFFFAOYSA-N
MW471.66 g/mol
LogP9.06
Rot. Bonds14

About 2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyridine

2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyridine (PubChem CID 70260751) has the molecular formula C32H38FNO and a molecular weight of 471.66 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyridine.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyridine
PubChem CID70260751
Molecular FormulaC32H38FNO
Molecular Weight471.66 g/mol
Exact Mass471.29
IUPAC Name2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyridine
SMILESC=CCc1ccc(-c2ccc(-c3ccc(C=CCCCC(C)OCCCCC)cn3)cc2)cc1F
InChIInChI=1S/C32H38FNO/c1-4-6-10-22-35-25(3)12-8-7-9-13-26-14-21-32(34-24-26)29-18-15-27(16-19-29)30-20-17-28(11-5-2)31(33)23-30/h5,9,13-21,23-25H,2,4,6-8,10-12,22H2,1,3H3
InChIKeyNBKYXGUJYROLRR-UHFFFAOYSA-N
XLogP9.06
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.66
LogP ≤ 59.06
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyridine?
The IUPAC name of 2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyridine (CID 70260751) is 2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyridine.
What is the SMILES notation for 2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyridine?
The canonical SMILES for 2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyridine is C=CCc1ccc(-c2ccc(-c3ccc(C=CCCCC(C)OCCCCC)cn3)cc2)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyridine?
The InChIKey is NBKYXGUJYROLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FNO/c1-4-6-10-22-35-25(3)12-8-7-9-13-26-14-21-32(34-24-26)29-18-15-27(16-19-29)30-20-17-28(11-5-2)31(33)23-30/h5,9,13-21,23-25H,2,4,6-8,10-12,22H2,1,3H3.
What are the key properties of 2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyridine?
2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyridine has a molecular weight of 471.66 g/mol, XLogP of 9.06, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyridine is sourced from PubChem (CID 70260751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).