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

C29H35FN2O — CID 70265419

IUPAC6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline
SMILESC=CCc1cnc2cc(-c3ccc(C=CCCCC(C)OCCCCC)c(F)c3)ccc2n1
InChIInChI=1S/C29H35FN2O/c1-4-6-10-18-33-22(3)12-8-7-9-13-23-14-15-24(19-27(23)30)25-16-17-28-29(20-25)31-21-26(32-28)11-5-2/h5,9,13-17,19-22H,2,4,6-8,10-12,18H2,1,3H3
InChIKeyDCZPMIMGSDFBNY-UHFFFAOYSA-N
MW446.61 g/mol
LogP7.94
Rot. Bonds13

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

6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline (PubChem CID 70265419) has the molecular formula C29H35FN2O and a molecular weight of 446.61 g/mol. Its IUPAC name is 6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline.

Molecular Properties

Compound Name6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline
PubChem CID70265419
Molecular FormulaC29H35FN2O
Molecular Weight446.61 g/mol
Exact Mass446.27
IUPAC Name6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline
SMILESC=CCc1cnc2cc(-c3ccc(C=CCCCC(C)OCCCCC)c(F)c3)ccc2n1
InChIInChI=1S/C29H35FN2O/c1-4-6-10-18-33-22(3)12-8-7-9-13-23-14-15-24(19-27(23)30)25-16-17-28-29(20-25)31-21-26(32-28)11-5-2/h5,9,13-17,19-22H,2,4,6-8,10-12,18H2,1,3H3
InChIKeyDCZPMIMGSDFBNY-UHFFFAOYSA-N
XLogP7.94
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 57.94
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-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene
CID 70265065
2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline
CID 70263065
5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine
CID 70260675
2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol
CID 70264577
4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70260782
2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-[(E)-6-pentoxyhept-1-enyl]pyridine
CID 70260749
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263525
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]pyrimidine
CID 70263523
2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene
CID 70264407
2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
CID 70265121
7-[2,3-difluoro-4-(2-prop-2-enylquinoxalin-6-yl)phenyl]hept-6-en-2-ol
CID 70263046
5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine
CID 70264376

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline?
The IUPAC name of 6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline (CID 70265419) is 6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline.
What is the SMILES notation for 6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline?
The canonical SMILES for 6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline is C=CCc1cnc2cc(-c3ccc(C=CCCCC(C)OCCCCC)c(F)c3)ccc2n1.
What is the InChIKey of 6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline?
The InChIKey is DCZPMIMGSDFBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O/c1-4-6-10-18-33-22(3)12-8-7-9-13-23-14-15-24(19-27(23)30)25-16-17-28-29(20-25)31-21-26(32-28)11-5-2/h5,9,13-17,19-22H,2,4,6-8,10-12,18H2,1,3H3.
What are the key properties of 6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline?
6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline has a molecular weight of 446.61 g/mol, XLogP of 7.94, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline is sourced from PubChem (CID 70265419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).