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

C29H17ClF8O — CID 59583239

IUPAC5-[[4-(4-but-3-enylphenyl)-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)cc1
InChIInChI=1S/C29H17ClF8O/c1-2-3-4-15-5-7-16(8-6-15)17-9-20(30)27(23(33)10-17)29(37,38)39-19-13-21(31)26(22(32)14-19)18-11-24(34)28(36)25(35)12-18/h2,5-14H,1,3-4H2
InChIKeyZKPHWERCTLHHNR-UHFFFAOYSA-N
MW568.89 g/mol
LogP9.76
Rot. Bonds8

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

5-[[4-(4-but-3-enylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene (PubChem CID 59583239) has the molecular formula C29H17ClF8O and a molecular weight of 568.89 g/mol. Its IUPAC name is 5-[[4-(4-but-3-enylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name5-[[4-(4-but-3-enylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
PubChem CID59583239
Molecular FormulaC29H17ClF8O
Molecular Weight568.89 g/mol
Exact Mass568.08
IUPAC Name5-[[4-(4-but-3-enylphenyl)-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)cc1
InChIInChI=1S/C29H17ClF8O/c1-2-3-4-15-5-7-16(8-6-15)17-9-20(30)27(23(33)10-17)29(37,38)39-19-13-21(31)26(22(32)14-19)18-11-24(34)28(36)25(35)12-18/h2,5-14H,1,3-4H2
InChIKeyZKPHWERCTLHHNR-UHFFFAOYSA-N
XLogP9.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.89
LogP ≤ 59.76
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-enylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 5-[[4-(4-but-3-enylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene (CID 59583239) is 5-[[4-(4-but-3-enylphenyl)-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-enylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 5-[[4-(4-but-3-enylphenyl)-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)cc1.
What is the InChIKey of 5-[[4-(4-but-3-enylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?
The InChIKey is ZKPHWERCTLHHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClF8O/c1-2-3-4-15-5-7-16(8-6-15)17-9-20(30)27(23(33)10-17)29(37,38)39-19-13-21(31)26(22(32)14-19)18-11-24(34)28(36)25(35)12-18/h2,5-14H,1,3-4H2.
What are the key properties of 5-[[4-(4-but-3-enylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene?
5-[[4-(4-but-3-enylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene has a molecular weight of 568.89 g/mol, XLogP of 9.76, 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-enylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 59583239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).