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

C30H37N3O2 — CID 70263998

IUPAC5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine
SMILESC=CCOc1ccc(-c2ncc(-c3ccc(/C=C/CCCC(C)OCCCCC)cc3)cn2)nc1
InChIInChI=1S/C30H37N3O2/c1-4-6-10-20-34-24(3)11-8-7-9-12-25-13-15-26(16-14-25)27-21-32-30(33-22-27)29-18-17-28(23-31-29)35-19-5-2/h5,9,12-18,21-24H,2,4,6-8,10-11,19-20H2,1,3H3/b12-9+
InChIKeyIGMRQDVLJOMLDX-FMIVXFBMSA-N
MW471.65 g/mol
LogP7.55
Rot. Bonds15

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

5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine (PubChem CID 70263998) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine.

Molecular Properties

Compound Name5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine
PubChem CID70263998
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC Name5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine
SMILESC=CCOc1ccc(-c2ncc(-c3ccc(/C=C/CCCC(C)OCCCCC)cc3)cn2)nc1
InChIInChI=1S/C30H37N3O2/c1-4-6-10-20-34-24(3)11-8-7-9-12-25-13-15-26(16-14-25)27-21-32-30(33-22-27)29-18-17-28(23-31-29)35-19-5-2/h5,9,12-18,21-24H,2,4,6-8,10-11,19-20H2,1,3H3/b12-9+
InChIKeyIGMRQDVLJOMLDX-FMIVXFBMSA-N
XLogP7.55
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene
CID 70263182
3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine
CID 70260677
2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine
CID 70263167
2-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-5-prop-2-enoxypyridine
CID 70265327
5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70265189
2-(6-pentoxyhept-1-enyl)-5-(4-prop-2-enoxyphenyl)pyridine
CID 70264274
4-[6-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70264761
2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene
CID 70260699
2-(2,3-difluoro-4-prop-2-enylphenyl)-5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
CID 70264236
4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol
CID 173288690
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263076
5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
CID 70265006

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine?
The IUPAC name of 5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine (CID 70263998) is 5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine.
What is the SMILES notation for 5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine?
The canonical SMILES for 5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine is C=CCOc1ccc(-c2ncc(-c3ccc(/C=C/CCCC(C)OCCCCC)cc3)cn2)nc1.
What is the InChIKey of 5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine?
The InChIKey is IGMRQDVLJOMLDX-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-4-6-10-20-34-24(3)11-8-7-9-12-25-13-15-26(16-14-25)27-21-32-30(33-22-27)29-18-17-28(23-31-29)35-19-5-2/h5,9,12-18,21-24H,2,4,6-8,10-11,19-20H2,1,3H3/b12-9+.
What are the key properties of 5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine?
5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine has a molecular weight of 471.65 g/mol, XLogP of 7.55, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine is sourced from PubChem (CID 70263998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).