2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol

C22H29FN2O2 — CID 70264577

IUPAC2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol
SMILESCCCCCOC(C)CCC/C=C/c1ccc(-c2ncc(O)cn2)cc1F
InChIInChI=1S/C22H29FN2O2/c1-3-4-8-13-27-17(2)9-6-5-7-10-18-11-12-19(14-21(18)23)22-24-15-20(26)16-25-22/h7,10-12,14-17,26H,3-6,8-9,13H2,1-2H3/b10-7+
InChIKeyZWCCLBNQKGSNHE-JXMROGBWSA-N
MW372.48 g/mol
LogP5.77
Rot. Bonds11

About 2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol

2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol (PubChem CID 70264577) has the molecular formula C22H29FN2O2 and a molecular weight of 372.48 g/mol. Its IUPAC name is 2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol.

Molecular Properties

Compound Name2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol
PubChem CID70264577
Molecular FormulaC22H29FN2O2
Molecular Weight372.48 g/mol
Exact Mass372.22
IUPAC Name2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol
SMILESCCCCCOC(C)CCC/C=C/c1ccc(-c2ncc(O)cn2)cc1F
InChIInChI=1S/C22H29FN2O2/c1-3-4-8-13-27-17(2)9-6-5-7-10-18-11-12-19(14-21(18)23)22-24-15-20(26)16-25-22/h7,10-12,14-17,26H,3-6,8-9,13H2,1-2H3/b10-7+
InChIKeyZWCCLBNQKGSNHE-JXMROGBWSA-N
XLogP5.77
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.48
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70260782
5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine
CID 70260675
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
2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline
CID 70263065
4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol
CID 19352655
3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol
CID 70264003
4-[4-[6-(6-pentoxyhept-1-enyl)-3-pyridinyl]phenyl]phenol
CID 70265196
6-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]pyridin-3-ol
CID 70262722
3-fluoro-4-[5-(6-pentoxyhept-1-enyl)-2-pyridinyl]phenol
CID 173288698
4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol
CID 173288690
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263525

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol?
The IUPAC name of 2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol (CID 70264577) is 2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol.
What is the SMILES notation for 2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol?
The canonical SMILES for 2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol is CCCCCOC(C)CCC/C=C/c1ccc(-c2ncc(O)cn2)cc1F.
What is the InChIKey of 2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol?
The InChIKey is ZWCCLBNQKGSNHE-JXMROGBWSA-N. The full InChI is InChI=1S/C22H29FN2O2/c1-3-4-8-13-27-17(2)9-6-5-7-10-18-11-12-19(14-21(18)23)22-24-15-20(26)16-25-22/h7,10-12,14-17,26H,3-6,8-9,13H2,1-2H3/b10-7+.
What are the key properties of 2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol?
2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol has a molecular weight of 372.48 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol is sourced from PubChem (CID 70264577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).