3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol

C29H34FNO2 — CID 70264003

IUPAC3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol
SMILESCCCCCOC(C)CCCC=Cc1ccc(-c2ccc(-c3ccc(O)cc3F)cn2)cc1
InChIInChI=1S/C29H34FNO2/c1-3-4-8-19-33-22(2)9-6-5-7-10-23-11-13-24(14-12-23)29-18-15-25(21-31-29)27-17-16-26(32)20-28(27)30/h7,10-18,20-22,32H,3-6,8-9,19H2,1-2H3
InChIKeyUULOCHZCQZRCBF-UHFFFAOYSA-N
MW447.59 g/mol
LogP8.04
Rot. Bonds12

About 3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol

3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol (PubChem CID 70264003) has the molecular formula C29H34FNO2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol
PubChem CID70264003
Molecular FormulaC29H34FNO2
Molecular Weight447.59 g/mol
Exact Mass447.26
IUPAC Name3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol
SMILESCCCCCOC(C)CCCC=Cc1ccc(-c2ccc(-c3ccc(O)cc3F)cn2)cc1
InChIInChI=1S/C29H34FNO2/c1-3-4-8-19-33-22(2)9-6-5-7-10-23-11-13-24(14-12-23)29-18-15-25(21-31-29)27-17-16-26(32)20-28(27)30/h7,10-18,20-22,32H,3-6,8-9,19H2,1-2H3
InChIKeyUULOCHZCQZRCBF-UHFFFAOYSA-N
XLogP8.04
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[5-(6-pentoxyhept-1-enyl)-2-pyridinyl]phenol
CID 173288698
4-[6-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70264761
6-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]pyridin-3-ol
CID 70262722
4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol
CID 173288690
5-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(4-prop-2-enylphenyl)pyridine
CID 70263243
3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol
CID 70263304
4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol
CID 70260854
5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
CID 70265006
4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70260782
2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-[(E)-6-pentoxyhept-1-enyl]pyridine
CID 70260749
2-(2,3-difluoro-4-prop-2-enylphenyl)-5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
CID 70264236
2,3-difluoro-4-[4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol
CID 70262779

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol?
The IUPAC name of 3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol (CID 70264003) is 3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol.
What is the SMILES notation for 3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol?
The canonical SMILES for 3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol is CCCCCOC(C)CCCC=Cc1ccc(-c2ccc(-c3ccc(O)cc3F)cn2)cc1.
What is the InChIKey of 3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol?
The InChIKey is UULOCHZCQZRCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FNO2/c1-3-4-8-19-33-22(2)9-6-5-7-10-23-11-13-24(14-12-23)29-18-15-25(21-31-29)27-17-16-26(32)20-28(27)30/h7,10-18,20-22,32H,3-6,8-9,19H2,1-2H3.
What are the key properties of 3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol?
3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol has a molecular weight of 447.59 g/mol, XLogP of 8.04, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol is sourced from PubChem (CID 70264003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).