5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane

C27H23F5O3 — CID 88998397

IUPAC5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane
SMILESC=CC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C27H23F5O3/c1-3-19-9-8-18(15-34-19)27(31,32)35-20-10-11-21(23(28)14-20)16-4-6-17(7-5-16)22-12-13-24(33-2)26(30)25(22)29/h3-7,10-14,18-19H,1,8-9,15H2,2H3
InChIKeyBKCKVQSAZBUETM-UHFFFAOYSA-N
MW490.47 g/mol
LogP7.40
Rot. Bonds7

About 5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane

5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane (PubChem CID 88998397) has the molecular formula C27H23F5O3 and a molecular weight of 490.47 g/mol. Its IUPAC name is 5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane.

Molecular Properties

Compound Name5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane
PubChem CID88998397
Molecular FormulaC27H23F5O3
Molecular Weight490.47 g/mol
Exact Mass490.16
IUPAC Name5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane
SMILESC=CC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C27H23F5O3/c1-3-19-9-8-18(15-34-19)27(31,32)35-20-10-11-21(23(28)14-20)16-4-6-17(7-5-16)22-12-13-24(33-2)26(30)25(22)29/h3-7,10-14,18-19H,1,8-9,15H2,2H3
InChIKeyBKCKVQSAZBUETM-UHFFFAOYSA-N
XLogP7.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-pentyloxane
CID 67741049
1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118601271
1-[4-(4-ethenylphenyl)-3-fluorophenyl]-2,3-difluoro-4-methoxybenzene
CID 126584325
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733232
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733267
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene
CID 67730159
5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane
CID 77344223
5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane
CID 67733684
1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene
CID 135223725
2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane
CID 138459509
4-[difluoro-(4-methylcyclohexyl)methoxy]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 59641363
CID 88998279
CID 88998279

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane?
The IUPAC name of 5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane (CID 88998397) is 5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane.
What is the SMILES notation for 5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane?
The canonical SMILES for 5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane is C=CC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)c(F)c2)CO1.
What is the InChIKey of 5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane?
The InChIKey is BKCKVQSAZBUETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5O3/c1-3-19-9-8-18(15-34-19)27(31,32)35-20-10-11-21(23(28)14-20)16-4-6-17(7-5-16)22-12-13-24(33-2)26(30)25(22)29/h3-7,10-14,18-19H,1,8-9,15H2,2H3.
What are the key properties of 5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane?
5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane has a molecular weight of 490.47 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2-ethenyloxane is sourced from PubChem (CID 88998397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).