5-[4-(6-fluorohept-1-enyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine

C26H27FN2O — CID 67637209

IUPAC5-[4-(6-fluorohept-1-enyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine
SMILESC=CCOc1ccc(-c2cc(C=CCCCC(C)F)ccc2-c2cncnc2)cc1
InChIInChI=1S/C26H27FN2O/c1-3-15-30-24-12-10-22(11-13-24)26-16-21(8-6-4-5-7-20(2)27)9-14-25(26)23-17-28-19-29-18-23/h3,6,8-14,16-20H,1,4-5,7,15H2,2H3
InChIKeyPMTLOQYTAKWDHE-UHFFFAOYSA-N
MW402.51 g/mol
LogP6.92
Rot. Bonds10

About 5-[4-(6-fluorohept-1-enyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine

5-[4-(6-fluorohept-1-enyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine (PubChem CID 67637209) has the molecular formula C26H27FN2O and a molecular weight of 402.51 g/mol. Its IUPAC name is 5-[4-(6-fluorohept-1-enyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-[4-(6-fluorohept-1-enyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine
PubChem CID67637209
Molecular FormulaC26H27FN2O
Molecular Weight402.51 g/mol
Exact Mass402.21
IUPAC Name5-[4-(6-fluorohept-1-enyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine
SMILESC=CCOc1ccc(-c2cc(C=CCCCC(C)F)ccc2-c2cncnc2)cc1
InChIInChI=1S/C26H27FN2O/c1-3-15-30-24-12-10-22(11-13-24)26-16-21(8-6-4-5-7-20(2)27)9-14-25(26)23-17-28-19-29-18-23/h3,6,8-14,16-20H,1,4-5,7,15H2,2H3
InChIKeyPMTLOQYTAKWDHE-UHFFFAOYSA-N
XLogP6.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-[4-(6-fluorohept-1-enyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine?
The IUPAC name of 5-[4-(6-fluorohept-1-enyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine (CID 67637209) is 5-[4-(6-fluorohept-1-enyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine.
What is the SMILES notation for 5-[4-(6-fluorohept-1-enyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine?
The canonical SMILES for 5-[4-(6-fluorohept-1-enyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine is C=CCOc1ccc(-c2cc(C=CCCCC(C)F)ccc2-c2cncnc2)cc1.
What is the InChIKey of 5-[4-(6-fluorohept-1-enyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine?
The InChIKey is PMTLOQYTAKWDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O/c1-3-15-30-24-12-10-22(11-13-24)26-16-21(8-6-4-5-7-20(2)27)9-14-25(26)23-17-28-19-29-18-23/h3,6,8-14,16-20H,1,4-5,7,15H2,2H3.
What are the key properties of 5-[4-(6-fluorohept-1-enyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine?
5-[4-(6-fluorohept-1-enyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine has a molecular weight of 402.51 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-fluorohept-1-enyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrimidine is sourced from PubChem (CID 67637209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).