(7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate

C27H26F6O3 — CID 88552692

IUPAC(7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate
SMILESC=CCCC1CCC(C(=O)Oc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(OCC)c2F)CC1
InChIInChI=1S/C27H26F6O3/c1-3-5-6-15-7-9-16(10-8-15)25(34)36-20-14-12-18-17-11-13-19(35-4-2)23(28)21(17)26(30,31)27(32,33)22(18)24(20)29/h3,11-16H,1,4-10H2,2H3
InChIKeyUQEZAHDEHUXTMO-UHFFFAOYSA-N
MW512.49 g/mol
LogP7.91
Rot. Bonds7

About (7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate

(7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate (PubChem CID 88552692) has the molecular formula C27H26F6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is (7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate
PubChem CID88552692
Molecular FormulaC27H26F6O3
Molecular Weight512.49 g/mol
Exact Mass512.18
IUPAC Name(7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate
SMILESC=CCCC1CCC(C(=O)Oc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(OCC)c2F)CC1
InChIInChI=1S/C27H26F6O3/c1-3-5-6-15-7-9-16(10-8-15)25(34)36-20-14-12-18-17-11-13-19(35-4-2)23(28)21(17)26(30,31)27(32,33)22(18)24(20)29/h3,11-16H,1,4-10H2,2H3
InChIKeyUQEZAHDEHUXTMO-UHFFFAOYSA-N
XLogP7.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-but-3-enylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene
CID 59203793
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
CID 88552697
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 154607274
[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
CID 90161487
[4-(4-butoxyphenyl)-2,3-difluorophenyl] 4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
CID 89430104
5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733051
[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-(2,3-difluoro-4-propylphenyl)cyclohexane-1-carboxylate
CID 88856422

Frequently Asked Questions

What is the IUPAC name of (7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate?
The IUPAC name of (7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate (CID 88552692) is (7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate.
What is the SMILES notation for (7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate?
The canonical SMILES for (7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate is C=CCCC1CCC(C(=O)Oc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(OCC)c2F)CC1.
What is the InChIKey of (7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate?
The InChIKey is UQEZAHDEHUXTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6O3/c1-3-5-6-15-7-9-16(10-8-15)25(34)36-20-14-12-18-17-11-13-19(35-4-2)23(28)21(17)26(30,31)27(32,33)22(18)24(20)29/h3,11-16H,1,4-10H2,2H3.
What are the key properties of (7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate?
(7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate has a molecular weight of 512.49 g/mol, XLogP of 7.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl) 4-but-3-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 88552692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).