5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene

C30H16F8O2 — CID 129036686

IUPAC5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
SMILESC=CCOc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C30H16F8O2/c1-2-11-39-20-8-5-17(6-9-20)3-4-18-7-10-22(23(31)12-18)30(37,38)40-21-15-24(32)28(25(33)16-21)19-13-26(34)29(36)27(35)14-19/h2,5-10,12-16H,1,11H2
InChIKeyBYORGFOHCPFWRW-UHFFFAOYSA-N
MW560.44 g/mol
LogP8.28
Rot. Bonds7

About 5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene

5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene (PubChem CID 129036686) has the molecular formula C30H16F8O2 and a molecular weight of 560.44 g/mol. Its IUPAC name is 5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
PubChem CID129036686
Molecular FormulaC30H16F8O2
Molecular Weight560.44 g/mol
Exact Mass560.10
IUPAC Name5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
SMILESC=CCOc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C30H16F8O2/c1-2-11-39-20-8-5-17(6-9-20)3-4-18-7-10-22(23(31)12-18)30(37,38)40-21-15-24(32)28(25(33)16-21)19-13-26(34)29(36)27(35)14-19/h2,5-10,12-16H,1,11H2
InChIKeyBYORGFOHCPFWRW-UHFFFAOYSA-N
XLogP8.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.44
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 129037360
5-[difluoro-[2-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 129036243
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene
CID 129037412
5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 129037337
[5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-phosphanylphenyl]methoxy]-2,3-difluorophenyl]phosphane
CID 144975610
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene
CID 129036251
5-[2-[4-[[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene
CID 129036345
5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
CID 129037454
5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037388
5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 129037440
5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 134212584
2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-prop-2-enoxybenzene
CID 129036450

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene (CID 129036686) is 5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene.
What is the SMILES notation for 5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene is C=CCOc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?
The InChIKey is BYORGFOHCPFWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F8O2/c1-2-11-39-20-8-5-17(6-9-20)3-4-18-7-10-22(23(31)12-18)30(37,38)40-21-15-24(32)28(25(33)16-21)19-13-26(34)29(36)27(35)14-19/h2,5-10,12-16H,1,11H2.
What are the key properties of 5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?
5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene has a molecular weight of 560.44 g/mol, XLogP of 8.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[2-fluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 129036686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).