2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline

C29H35FN2O2 — CID 70263065

IUPAC2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline
SMILESC=CCOc1ccc2nc(-c3ccc(C=CCCCC(C)OCCCCC)c(F)c3)cnc2c1
InChIInChI=1S/C29H35FN2O2/c1-4-6-10-18-33-22(3)11-8-7-9-12-23-13-14-24(19-26(23)30)29-21-31-28-20-25(34-17-5-2)15-16-27(28)32-29/h5,9,12-16,19-22H,2,4,6-8,10-11,17-18H2,1,3H3
InChIKeyLUTGKBBLIBIWSF-UHFFFAOYSA-N
MW462.61 g/mol
LogP7.78
Rot. Bonds14

About 2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline

2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline (PubChem CID 70263065) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is 2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline.

Molecular Properties

Compound Name2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline
PubChem CID70263065
Molecular FormulaC29H35FN2O2
Molecular Weight462.61 g/mol
Exact Mass462.27
IUPAC Name2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline
SMILESC=CCOc1ccc2nc(-c3ccc(C=CCCCC(C)OCCCCC)c(F)c3)cnc2c1
InChIInChI=1S/C29H35FN2O2/c1-4-6-10-18-33-22(3)11-8-7-9-12-23-13-14-24(19-26(23)30)29-21-31-28-20-25(34-17-5-2)15-16-27(28)32-29/h5,9,12-16,19-22H,2,4,6-8,10-11,17-18H2,1,3H3
InChIKeyLUTGKBBLIBIWSF-UHFFFAOYSA-N
XLogP7.78
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 57.78
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

6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline
CID 70265419
5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine
CID 70260675
4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70260782
2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline
CID 70261078
2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene
CID 70265065
2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene
CID 70260699
2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine
CID 70263167
2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol
CID 70264577
3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine
CID 70260677
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
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]pyrimidine
CID 70263523

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline?
The IUPAC name of 2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline (CID 70263065) is 2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline.
What is the SMILES notation for 2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline?
The canonical SMILES for 2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline is C=CCOc1ccc2nc(-c3ccc(C=CCCCC(C)OCCCCC)c(F)c3)cnc2c1.
What is the InChIKey of 2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline?
The InChIKey is LUTGKBBLIBIWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O2/c1-4-6-10-18-33-22(3)11-8-7-9-12-23-13-14-24(19-26(23)30)29-21-31-28-20-25(34-17-5-2)15-16-27(28)32-29/h5,9,12-16,19-22H,2,4,6-8,10-11,17-18H2,1,3H3.
What are the key properties of 2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline?
2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline has a molecular weight of 462.61 g/mol, XLogP of 7.78, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline is sourced from PubChem (CID 70263065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).