(4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate

C28H18Cl2F4IO2- — CID 163992953

IUPAC(4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate
SMILESCCC[I-]c1ccc(-c2ccc(-c3cc(F)c(C(=O)Oc4cc(F)c(Cl)c(F)c4)c(Cl)c3)c(F)c2)cc1
InChIInChI=1S/C28H18Cl2F4IO2/c1-2-9-35-18-6-3-15(4-7-18)16-5-8-20(22(31)11-16)17-10-21(29)26(23(32)12-17)28(36)37-19-13-24(33)27(30)25(34)14-19/h3-8,10-14H,2,9H2,1H3/q-1
InChIKeySXSCWPGNMBHOMO-UHFFFAOYSA-N
MW660.25 g/mol
LogP5.77
Rot. Bonds7

About (4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate

(4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate (PubChem CID 163992953) has the molecular formula C28H18Cl2F4IO2- and a molecular weight of 660.25 g/mol. Its IUPAC name is (4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate.

Molecular Properties

Compound Name(4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate
PubChem CID163992953
Molecular FormulaC28H18Cl2F4IO2-
Molecular Weight660.25 g/mol
Exact Mass658.97
IUPAC Name(4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate
SMILESCCC[I-]c1ccc(-c2ccc(-c3cc(F)c(C(=O)Oc4cc(F)c(Cl)c(F)c4)c(Cl)c3)c(F)c2)cc1
InChIInChI=1S/C28H18Cl2F4IO2/c1-2-9-35-18-6-3-15(4-7-18)16-5-8-20(22(31)11-16)17-10-21(29)26(23(32)12-17)28(36)37-19-13-24(33)27(30)25(34)14-19/h3-8,10-14H,2,9H2,1H3/q-1
InChIKeySXSCWPGNMBHOMO-UHFFFAOYSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.25
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate
CID 59303977
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate
CID 162555124
2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59329393
O-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate
CID 170693074
O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate
CID 165144336
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate
CID 58471578
[4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate
CID 122500565
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate
CID 88990811
2-chloro-5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluorobenzene
CID 59328744
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate
CID 88990953
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159111708
5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
CID 59207606

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate?
The IUPAC name of (4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate (CID 163992953) is (4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate.
What is the SMILES notation for (4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate?
The canonical SMILES for (4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate is CCC[I-]c1ccc(-c2ccc(-c3cc(F)c(C(=O)Oc4cc(F)c(Cl)c(F)c4)c(Cl)c3)c(F)c2)cc1.
What is the InChIKey of (4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate?
The InChIKey is SXSCWPGNMBHOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2F4IO2/c1-2-9-35-18-6-3-15(4-7-18)16-5-8-20(22(31)11-16)17-10-21(29)26(23(32)12-17)28(36)37-19-13-24(33)27(30)25(34)14-19/h3-8,10-14H,2,9H2,1H3/q-1.
What are the key properties of (4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate?
(4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate has a molecular weight of 660.25 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate is sourced from PubChem (CID 163992953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).