5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene

C29H16ClF9O — CID 87528022

IUPAC5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
SMILESC=CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(Cl)c2)c(F)c1
InChIInChI=1S/C29H16ClF9O/c1-2-3-4-14-5-6-18(20(31)7-14)15-8-19(30)27(23(34)9-15)29(38,39)40-17-12-21(32)26(22(33)13-17)16-10-24(35)28(37)25(36)11-16/h2,5-13H,1,3-4H2
InChIKeyMOJHUTMTVMGJOO-UHFFFAOYSA-N
MW586.88 g/mol
LogP9.89
Rot. Bonds8

About 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene

5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene (PubChem CID 87528022) has the molecular formula C29H16ClF9O and a molecular weight of 586.88 g/mol. Its IUPAC name is 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
PubChem CID87528022
Molecular FormulaC29H16ClF9O
Molecular Weight586.88 g/mol
Exact Mass586.07
IUPAC Name5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
SMILESC=CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(Cl)c2)c(F)c1
InChIInChI=1S/C29H16ClF9O/c1-2-3-4-14-5-6-18(20(31)7-14)15-8-19(30)27(23(34)9-15)29(38,39)40-17-12-21(32)26(22(33)13-17)16-10-24(35)28(37)25(36)11-16/h2,5-13H,1,3-4H2
InChIKeyMOJHUTMTVMGJOO-UHFFFAOYSA-N
XLogP9.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.88
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene (CID 87528022) is 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene.
What is the SMILES notation for 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene is C=CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(Cl)c2)c(F)c1.
What is the InChIKey of 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?
The InChIKey is MOJHUTMTVMGJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16ClF9O/c1-2-3-4-14-5-6-18(20(31)7-14)15-8-19(30)27(23(34)9-15)29(38,39)40-17-12-21(32)26(22(33)13-17)16-10-24(35)28(37)25(36)11-16/h2,5-13H,1,3-4H2.
What are the key properties of 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?
5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene has a molecular weight of 586.88 g/mol, XLogP of 9.89, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 87528022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).