2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline

C30H36FNO — CID 70264415

IUPAC2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline
SMILESC=CCc1ccc2nc(-c3ccc(/C=C/CCCC(C)OCCCCC)cc3F)ccc2c1
InChIInChI=1S/C30H36FNO/c1-4-6-10-20-33-23(3)12-8-7-9-13-25-14-17-27(28(31)22-25)30-19-16-26-21-24(11-5-2)15-18-29(26)32-30/h5,9,13-19,21-23H,2,4,6-8,10-12,20H2,1,3H3/b13-9+
InChIKeyXBBUCYGYBZFWBE-UKTHLTGXSA-N
MW445.62 g/mol
LogP8.55
Rot. Bonds13

About 2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline

2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline (PubChem CID 70264415) has the molecular formula C30H36FNO and a molecular weight of 445.62 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline.

Molecular Properties

Compound Name2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline
PubChem CID70264415
Molecular FormulaC30H36FNO
Molecular Weight445.62 g/mol
Exact Mass445.28
IUPAC Name2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline
SMILESC=CCc1ccc2nc(-c3ccc(/C=C/CCCC(C)OCCCCC)cc3F)ccc2c1
InChIInChI=1S/C30H36FNO/c1-4-6-10-20-33-23(3)12-8-7-9-13-25-14-17-27(28(31)22-25)30-19-16-26-21-24(11-5-2)15-18-29(26)32-30/h5,9,13-19,21-23H,2,4,6-8,10-12,20H2,1,3H3/b13-9+
InChIKeyXBBUCYGYBZFWBE-UKTHLTGXSA-N
XLogP8.55
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.62
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(6-pentoxyhept-1-enyl)-6-prop-2-enylnaphthalene
CID 70265220
5-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(4-prop-2-enylphenyl)pyridine
CID 70263243
3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine
CID 70263112
2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
CID 70264514
2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
CID 70265121
2-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-5-prop-2-enoxypyridine
CID 70265327
6-[(E)-6-pentoxyhept-1-enyl]-2-prop-2-enoxyquinoline
CID 70260882
2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene
CID 70265065
6-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]pyridin-3-ol
CID 70262722
2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene
CID 70264407
(E)-7-[3-fluoro-4-(6-prop-2-enylquinoxalin-2-yl)phenyl]hept-6-en-2-ol
CID 70262804
3-fluoro-4-[5-(6-pentoxyhept-1-enyl)-2-pyridinyl]phenol
CID 173288698

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline?
The IUPAC name of 2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline (CID 70264415) is 2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline.
What is the SMILES notation for 2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline?
The canonical SMILES for 2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline is C=CCc1ccc2nc(-c3ccc(/C=C/CCCC(C)OCCCCC)cc3F)ccc2c1.
What is the InChIKey of 2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline?
The InChIKey is XBBUCYGYBZFWBE-UKTHLTGXSA-N. The full InChI is InChI=1S/C30H36FNO/c1-4-6-10-20-33-23(3)12-8-7-9-13-25-14-17-27(28(31)22-25)30-19-16-26-21-24(11-5-2)15-18-29(26)32-30/h5,9,13-19,21-23H,2,4,6-8,10-12,20H2,1,3H3/b13-9+.
What are the key properties of 2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline?
2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline has a molecular weight of 445.62 g/mol, XLogP of 8.55, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline is sourced from PubChem (CID 70264415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).