2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene

C27H21F7O2 — CID 88552678

IUPAC2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
SMILESC=CCCc1ccc(OCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(OCC)c2F)c(F)c1
InChIInChI=1S/C27H21F7O2/c1-3-5-6-15-7-11-20(19(28)13-15)36-14-16-8-9-17-18-10-12-21(35-4-2)25(30)23(18)27(33,34)26(31,32)22(17)24(16)29/h3,7-13H,1,4-6,14H2,2H3
InChIKeyAQDYQGLDLDIUCT-UHFFFAOYSA-N
MW510.45 g/mol
LogP8.06
Rot. Bonds8

About 2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene

2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene (PubChem CID 88552678) has the molecular formula C27H21F7O2 and a molecular weight of 510.45 g/mol. Its IUPAC name is 2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene.

Molecular Properties

Compound Name2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
PubChem CID88552678
Molecular FormulaC27H21F7O2
Molecular Weight510.45 g/mol
Exact Mass510.14
IUPAC Name2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
SMILESC=CCCc1ccc(OCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(OCC)c2F)c(F)c1
InChIInChI=1S/C27H21F7O2/c1-3-5-6-15-7-11-20(19(28)13-15)36-14-16-8-9-17-18-10-12-21(35-4-2)25(30)23(18)27(33,34)26(31,32)22(17)24(16)29/h3,7-13H,1,4-6,14H2,2H3
InChIKeyAQDYQGLDLDIUCT-UHFFFAOYSA-N
XLogP8.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-but-3-enyl-1-ethoxy-2-fluorobenzene
CID 58719105
2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552650
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552760
2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552789
2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene
CID 118891252
2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
CID 88552783
(7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate
CID 88552692
4-(3-bromopropyl)-1-ethoxy-2-fluorobenzene
CID 118847164
1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429787
1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene
CID 139767130
2-but-3-enyl-1-ethoxy-4-fluorobenzene
CID 83944059

Frequently Asked Questions

What is the IUPAC name of 2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene?
The IUPAC name of 2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene (CID 88552678) is 2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene.
What is the SMILES notation for 2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene?
The canonical SMILES for 2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene is C=CCCc1ccc(OCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(OCC)c2F)c(F)c1.
What is the InChIKey of 2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene?
The InChIKey is AQDYQGLDLDIUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F7O2/c1-3-5-6-15-7-11-20(19(28)13-15)36-14-16-8-9-17-18-10-12-21(35-4-2)25(30)23(18)27(33,34)26(31,32)22(17)24(16)29/h3,7-13H,1,4-6,14H2,2H3.
What are the key properties of 2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene?
2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene has a molecular weight of 510.45 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene is sourced from PubChem (CID 88552678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).