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

C29H34FNO2 — CID 70260782

IUPAC4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
SMILESCCCCCOC(C)CCC/C=C/c1ccc(-c2ccc(-c3ccc(O)cc3)cn2)cc1F
InChIInChI=1S/C29H34FNO2/c1-3-4-8-19-33-22(2)9-6-5-7-10-24-11-12-25(20-28(24)30)29-18-15-26(21-31-29)23-13-16-27(32)17-14-23/h7,10-18,20-22,32H,3-6,8-9,19H2,1-2H3/b10-7+
InChIKeyVRMZKPYLWBNXFC-JXMROGBWSA-N
MW447.59 g/mol
LogP8.04
Rot. Bonds12

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

4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol (PubChem CID 70260782) has the molecular formula C29H34FNO2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol.

Molecular Properties

Compound Name4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
PubChem CID70260782
Molecular FormulaC29H34FNO2
Molecular Weight447.59 g/mol
Exact Mass447.26
IUPAC Name4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
SMILESCCCCCOC(C)CCC/C=C/c1ccc(-c2ccc(-c3ccc(O)cc3)cn2)cc1F
InChIInChI=1S/C29H34FNO2/c1-3-4-8-19-33-22(2)9-6-5-7-10-24-11-12-25(20-28(24)30)29-18-15-26(21-31-29)23-13-16-27(32)17-14-23/h7,10-18,20-22,32H,3-6,8-9,19H2,1-2H3/b10-7+
InChIKeyVRMZKPYLWBNXFC-JXMROGBWSA-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

2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol
CID 70264577
4-[6-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70264761
5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine
CID 70260675
4-[4-[6-(6-pentoxyhept-1-enyl)-3-pyridinyl]phenyl]phenol
CID 70265196
3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol
CID 70264003
2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline
CID 70263065
4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol
CID 173288690
2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene
CID 70265065
6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline
CID 70265419
3-fluoro-4-[5-(6-pentoxyhept-1-enyl)-2-pyridinyl]phenol
CID 173288698
6-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]pyridin-3-ol
CID 70262722
2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-[(E)-6-pentoxyhept-1-enyl]pyridine
CID 70260749

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol?
The IUPAC name of 4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol (CID 70260782) is 4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol.
What is the SMILES notation for 4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol?
The canonical SMILES for 4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol is CCCCCOC(C)CCC/C=C/c1ccc(-c2ccc(-c3ccc(O)cc3)cn2)cc1F.
What is the InChIKey of 4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol?
The InChIKey is VRMZKPYLWBNXFC-JXMROGBWSA-N. The full InChI is InChI=1S/C29H34FNO2/c1-3-4-8-19-33-22(2)9-6-5-7-10-24-11-12-25(20-28(24)30)29-18-15-26(21-31-29)23-13-16-27(32)17-14-23/h7,10-18,20-22,32H,3-6,8-9,19H2,1-2H3/b10-7+.
What are the key properties of 4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol?
4-[6-[3-fluoro-4-[(E)-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 4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol is sourced from PubChem (CID 70260782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).