(4-ethoxy-3-fluorophenyl) 7-ethoxy-1,8,9,9,10,10-hexafluoro-1,2-dihydrophenanthrene-2-carboxylate

C25H19F7O4 — CID 162567693

IUPAC(4-ethoxy-3-fluorophenyl) 7-ethoxy-1,8,9,9,10,10-hexafluoro-1,2-dihydrophenanthrene-2-carboxylate
SMILESCCOc1ccc(OC(=O)C2C=CC3=C(C2F)C(F)(F)C(F)(F)c2c3ccc(OCC)c2F)cc1F
InChIInChI=1S/C25H19F7O4/c1-3-34-17-9-5-12(11-16(17)26)36-23(33)15-7-6-13-14-8-10-18(35-4-2)22(28)20(14)25(31,32)24(29,30)19(13)21(15)27/h5-11,15,21H,3-4H2,1-2H3
InChIKeyBGNGSPAOHFQMMP-UHFFFAOYSA-N
MW516.41 g/mol
LogP6.39
Rot. Bonds6

About (4-ethoxy-3-fluorophenyl) 7-ethoxy-1,8,9,9,10,10-hexafluoro-1,2-dihydrophenanthrene-2-carboxylate

(4-ethoxy-3-fluorophenyl) 7-ethoxy-1,8,9,9,10,10-hexafluoro-1,2-dihydrophenanthrene-2-carboxylate (PubChem CID 162567693) has the molecular formula C25H19F7O4 and a molecular weight of 516.41 g/mol. Its IUPAC name is (4-ethoxy-3-fluorophenyl) 7-ethoxy-1,8,9,9,10,10-hexafluoro-1,2-dihydrophenanthrene-2-carboxylate.

Molecular Properties

Compound Name(4-ethoxy-3-fluorophenyl) 7-ethoxy-1,8,9,9,10,10-hexafluoro-1,2-dihydrophenanthrene-2-carboxylate
PubChem CID162567693
Molecular FormulaC25H19F7O4
Molecular Weight516.41 g/mol
Exact Mass516.12
IUPAC Name(4-ethoxy-3-fluorophenyl) 7-ethoxy-1,8,9,9,10,10-hexafluoro-1,2-dihydrophenanthrene-2-carboxylate
SMILESCCOc1ccc(OC(=O)C2C=CC3=C(C2F)C(F)(F)C(F)(F)c2c3ccc(OCC)c2F)cc1F
InChIInChI=1S/C25H19F7O4/c1-3-34-17-9-5-12(11-16(17)26)36-23(33)15-7-6-13-14-8-10-18(35-4-2)22(28)20(14)25(31,32)24(29,30)19(13)21(15)27/h5-11,15,21H,3-4H2,1-2H3
InChIKeyBGNGSPAOHFQMMP-UHFFFAOYSA-N
XLogP6.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.41
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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
(3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate
CID 23391187
2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
CID 88552678
2-[cyclopropylidene-(4-ethoxycyclohexyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
CID 88552697
[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate
CID 141271545
2-(4-ethoxy-3-fluorophenoxy)ethanamine
CID 96670711
ethane;1-ethoxy-2,4-difluorobenzene
CID 142043713
1-ethoxy-2-fluoro-4-methylbenzene
CID 21057749
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)benzene
CID 118191513
[4-(4-ethoxy-2,3-difluorophenyl)phenyl] 2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 89124858
(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430944

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-fluorophenyl) 7-ethoxy-1,8,9,9,10,10-hexafluoro-1,2-dihydrophenanthrene-2-carboxylate?
The IUPAC name of (4-ethoxy-3-fluorophenyl) 7-ethoxy-1,8,9,9,10,10-hexafluoro-1,2-dihydrophenanthrene-2-carboxylate (CID 162567693) is (4-ethoxy-3-fluorophenyl) 7-ethoxy-1,8,9,9,10,10-hexafluoro-1,2-dihydrophenanthrene-2-carboxylate.
What is the SMILES notation for (4-ethoxy-3-fluorophenyl) 7-ethoxy-1,8,9,9,10,10-hexafluoro-1,2-dihydrophenanthrene-2-carboxylate?
The canonical SMILES for (4-ethoxy-3-fluorophenyl) 7-ethoxy-1,8,9,9,10,10-hexafluoro-1,2-dihydrophenanthrene-2-carboxylate is CCOc1ccc(OC(=O)C2C=CC3=C(C2F)C(F)(F)C(F)(F)c2c3ccc(OCC)c2F)cc1F.
What is the InChIKey of (4-ethoxy-3-fluorophenyl) 7-ethoxy-1,8,9,9,10,10-hexafluoro-1,2-dihydrophenanthrene-2-carboxylate?
The InChIKey is BGNGSPAOHFQMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F7O4/c1-3-34-17-9-5-12(11-16(17)26)36-23(33)15-7-6-13-14-8-10-18(35-4-2)22(28)20(14)25(31,32)24(29,30)19(13)21(15)27/h5-11,15,21H,3-4H2,1-2H3.
What are the key properties of (4-ethoxy-3-fluorophenyl) 7-ethoxy-1,8,9,9,10,10-hexafluoro-1,2-dihydrophenanthrene-2-carboxylate?
(4-ethoxy-3-fluorophenyl) 7-ethoxy-1,8,9,9,10,10-hexafluoro-1,2-dihydrophenanthrene-2-carboxylate has a molecular weight of 516.41 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-fluorophenyl) 7-ethoxy-1,8,9,9,10,10-hexafluoro-1,2-dihydrophenanthrene-2-carboxylate is sourced from PubChem (CID 162567693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).