2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene

C28H28F6O3 — CID 88552697

IUPAC2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
SMILESCCOc1ccc2c(c1F)C(F)(F)C(F)(F)c1c-2ccc(OC(=C2CC2)C2CCC(OCC)CC2)c1F
InChIInChI=1S/C28H28F6O3/c1-3-35-17-9-7-16(8-10-17)26(15-5-6-15)37-21-14-12-19-18-11-13-20(36-4-2)24(29)22(18)27(31,32)28(33,34)23(19)25(21)30/h11-14,16-17H,3-10H2,1-2H3
InChIKeySIXBEPNMRXBIEV-UHFFFAOYSA-N
MW526.52 g/mol
LogP8.25
Rot. Bonds7

About 2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene

2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene (PubChem CID 88552697) has the molecular formula C28H28F6O3 and a molecular weight of 526.52 g/mol. Its IUPAC name is 2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene.

Molecular Properties

Compound Name2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
PubChem CID88552697
Molecular FormulaC28H28F6O3
Molecular Weight526.52 g/mol
Exact Mass526.19
IUPAC Name2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
SMILESCCOc1ccc2c(c1F)C(F)(F)C(F)(F)c1c-2ccc(OC(=C2CC2)C2CCC(OCC)CC2)c1F
InChIInChI=1S/C28H28F6O3/c1-3-35-17-9-7-16(8-10-17)26(15-5-6-15)37-21-14-12-19-18-11-13-20(36-4-2)24(29)22(18)27(31,32)28(33,34)23(19)25(21)30/h11-14,16-17H,3-10H2,1-2H3
InChIKeySIXBEPNMRXBIEV-UHFFFAOYSA-N
XLogP8.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate
CID 88552692
2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
CID 88552783
4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorophenol
CID 88857177
[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-(2,3-difluoro-4-propylphenyl)cyclohexane-1-carboxylate
CID 88856422
1-[4-[(E)-but-2-enoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 118302717
(4-ethoxy-3-fluorophenyl) 7-ethoxy-1,8,9,9,10,10-hexafluoro-1,2-dihydrophenanthrene-2-carboxylate
CID 162567693
4-[4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,3-difluorophenol
CID 163497672
1-ethoxy-4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2,3-difluorobenzene
CID 134358646
2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
CID 88552678
1-(4-ethoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
CID 89430318
1-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorophenyl]propan-1-ol
CID 88857310
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene?
The IUPAC name of 2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene (CID 88552697) is 2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene.
What is the SMILES notation for 2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene?
The canonical SMILES for 2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene is CCOc1ccc2c(c1F)C(F)(F)C(F)(F)c1c-2ccc(OC(=C2CC2)C2CCC(OCC)CC2)c1F.
What is the InChIKey of 2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene?
The InChIKey is SIXBEPNMRXBIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6O3/c1-3-35-17-9-7-16(8-10-17)26(15-5-6-15)37-21-14-12-19-18-11-13-20(36-4-2)24(29)22(18)27(31,32)28(33,34)23(19)25(21)30/h11-14,16-17H,3-10H2,1-2H3.
What are the key properties of 2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene?
2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene has a molecular weight of 526.52 g/mol, XLogP of 8.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene is sourced from PubChem (CID 88552697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).