2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline

C23H32N2O2 — CID 70261078

IUPAC2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline
SMILESC=CCOc1ccc2nc(/C=C/CCCC(C)OCCCCC)ncc2c1
InChIInChI=1S/C23H32N2O2/c1-4-6-10-16-26-19(3)11-8-7-9-12-23-24-18-20-17-21(27-15-5-2)13-14-22(20)25-23/h5,9,12-14,17-19H,2,4,6-8,10-11,15-16H2,1,3H3/b12-9+
InChIKeyGDLJKPARCLWAKZ-FMIVXFBMSA-N
MW368.52 g/mol
LogP5.97
Rot. Bonds13

About 2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline

2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline (PubChem CID 70261078) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline.

Molecular Properties

Compound Name2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline
PubChem CID70261078
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline
SMILESC=CCOc1ccc2nc(/C=C/CCCC(C)OCCCCC)ncc2c1
InChIInChI=1S/C23H32N2O2/c1-4-6-10-16-26-19(3)11-8-7-9-12-23-24-18-20-17-21(27-15-5-2)13-14-22(20)25-23/h5,9,12-14,17-19H,2,4,6-8,10-11,15-16H2,1,3H3/b12-9+
InChIKeyGDLJKPARCLWAKZ-FMIVXFBMSA-N
XLogP5.97
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
2-(6-pentoxyhept-1-enyl)-5-(4-prop-2-enoxyphenyl)pyridine
CID 70264274
2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline
CID 70263065
1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene
CID 70263182
7-[6-(4-prop-2-enoxyphenyl)quinazolin-2-yl]hept-6-en-2-ol
CID 70260940
6-[(E)-6-pentoxyhept-1-enyl]-2-prop-2-enoxyquinoline
CID 70260882
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]pyrimidine
CID 70263523
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263525
2-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-5-prop-2-enoxypyridine
CID 70265327
2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine
CID 70264469
3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine
CID 70260677
5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70264027

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline?
The IUPAC name of 2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline (CID 70261078) is 2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline.
What is the SMILES notation for 2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline?
The canonical SMILES for 2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline is C=CCOc1ccc2nc(/C=C/CCCC(C)OCCCCC)ncc2c1.
What is the InChIKey of 2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline?
The InChIKey is GDLJKPARCLWAKZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-4-6-10-16-26-19(3)11-8-7-9-12-23-24-18-20-17-21(27-15-5-2)13-14-22(20)25-23/h5,9,12-14,17-19H,2,4,6-8,10-11,15-16H2,1,3H3/b12-9+.
What are the key properties of 2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline?
2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline has a molecular weight of 368.52 g/mol, XLogP of 5.97, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline is sourced from PubChem (CID 70261078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).