2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine

C31H38N2O — CID 70264469

IUPAC2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine
SMILESC=CCc1ccc(-c2ccc(-c3cnc(/C=C/CCCC(C)OCCCCC)nc3)cc2)cc1
InChIInChI=1S/C31H38N2O/c1-4-6-10-22-34-25(3)12-8-7-9-13-31-32-23-30(24-33-31)29-20-18-28(19-21-29)27-16-14-26(11-5-2)15-17-27/h5,9,13-21,23-25H,2,4,6-8,10-12,22H2,1,3H3/b13-9+
InChIKeyWYFGXTBJRHTEMK-UKTHLTGXSA-N
MW454.66 g/mol
LogP8.32
Rot. Bonds14

About 2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine

2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine (PubChem CID 70264469) has the molecular formula C31H38N2O and a molecular weight of 454.66 g/mol. Its IUPAC name is 2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine
PubChem CID70264469
Molecular FormulaC31H38N2O
Molecular Weight454.66 g/mol
Exact Mass454.30
IUPAC Name2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine
SMILESC=CCc1ccc(-c2ccc(-c3cnc(/C=C/CCCC(C)OCCCCC)nc3)cc2)cc1
InChIInChI=1S/C31H38N2O/c1-4-6-10-22-34-25(3)12-8-7-9-13-31-32-23-30(24-33-31)29-20-18-28(19-21-29)27-16-14-26(11-5-2)15-17-27/h5,9,13-21,23-25H,2,4,6-8,10-12,22H2,1,3H3/b13-9+
InChIKeyWYFGXTBJRHTEMK-UKTHLTGXSA-N
XLogP8.32
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 58.32
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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Related Compounds

2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine
CID 70263167
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]pyrimidine
CID 70263523
5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70265300
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263525
5-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(4-prop-2-enylphenyl)pyridine
CID 70263243
(E)-7-[5-(4-prop-2-enylphenyl)pyrimidin-2-yl]hept-6-en-2-ol
CID 70263354
2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene
CID 70265065
5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70264027
2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene
CID 70264407
2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
CID 70264514
2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol
CID 70263779
2-(6-pentoxyhept-1-enyl)-5-(4-prop-2-enoxyphenyl)pyridine
CID 70264274

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine?
The IUPAC name of 2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine (CID 70264469) is 2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine?
The canonical SMILES for 2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine is C=CCc1ccc(-c2ccc(-c3cnc(/C=C/CCCC(C)OCCCCC)nc3)cc2)cc1.
What is the InChIKey of 2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine?
The InChIKey is WYFGXTBJRHTEMK-UKTHLTGXSA-N. The full InChI is InChI=1S/C31H38N2O/c1-4-6-10-22-34-25(3)12-8-7-9-13-31-32-23-30(24-33-31)29-20-18-28(19-21-29)27-16-14-26(11-5-2)15-17-27/h5,9,13-21,23-25H,2,4,6-8,10-12,22H2,1,3H3/b13-9+.
What are the key properties of 2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine?
2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine has a molecular weight of 454.66 g/mol, XLogP of 8.32, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 70264469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).