1-chloro-5-[difluoro-(4-pentylphenyl)methoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene

C21H20ClF5O2 — CID 123390177

IUPAC1-chloro-5-[difluoro-(4-pentylphenyl)methoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene
SMILESCCCCCc1ccc(C(F)(F)Oc2cc(F)c(OC=CC(F)F)c(Cl)c2)cc1
InChIInChI=1S/C21H20ClF5O2/c1-2-3-4-5-14-6-8-15(9-7-14)21(26,27)29-16-12-17(22)20(18(23)13-16)28-11-10-19(24)25/h6-13,19H,2-5H2,1H3
InChIKeyGVJFCCDQXRPJEV-UHFFFAOYSA-N
MW434.83 g/mol
LogP7.50
Rot. Bonds10

About 1-chloro-5-[difluoro-(4-pentylphenyl)methoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene

1-chloro-5-[difluoro-(4-pentylphenyl)methoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene (PubChem CID 123390177) has the molecular formula C21H20ClF5O2 and a molecular weight of 434.83 g/mol. Its IUPAC name is 1-chloro-5-[difluoro-(4-pentylphenyl)methoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-5-[difluoro-(4-pentylphenyl)methoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene
PubChem CID123390177
Molecular FormulaC21H20ClF5O2
Molecular Weight434.83 g/mol
Exact Mass434.11
IUPAC Name1-chloro-5-[difluoro-(4-pentylphenyl)methoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene
SMILESCCCCCc1ccc(C(F)(F)Oc2cc(F)c(OC=CC(F)F)c(Cl)c2)cc1
InChIInChI=1S/C21H20ClF5O2/c1-2-3-4-5-14-6-8-15(9-7-14)21(26,27)29-16-12-17(22)20(18(23)13-16)28-11-10-19(24)25/h6-13,19H,2-5H2,1H3
InChIKeyGVJFCCDQXRPJEV-UHFFFAOYSA-N
XLogP7.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.83
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene
CID 123883725
2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 123990446
1-chloro-2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3-fluoro-5-(2-fluoro-4-propylphenyl)benzene
CID 123660207
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
CID 90293801
1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
CID 70177776
1-[difluoro-(4-hexylphenoxy)methyl]-4-[difluoro-(4-pentylphenoxy)methyl]benzene
CID 70178127
5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene
CID 123269571
5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 59328303
1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
CID 70176932
2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 123841253
1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene
CID 70176896
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene
CID 54461993

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-[difluoro-(4-pentylphenyl)methoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene?
The IUPAC name of 1-chloro-5-[difluoro-(4-pentylphenyl)methoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene (CID 123390177) is 1-chloro-5-[difluoro-(4-pentylphenyl)methoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene.
What is the SMILES notation for 1-chloro-5-[difluoro-(4-pentylphenyl)methoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene?
The canonical SMILES for 1-chloro-5-[difluoro-(4-pentylphenyl)methoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene is CCCCCc1ccc(C(F)(F)Oc2cc(F)c(OC=CC(F)F)c(Cl)c2)cc1.
What is the InChIKey of 1-chloro-5-[difluoro-(4-pentylphenyl)methoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene?
The InChIKey is GVJFCCDQXRPJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF5O2/c1-2-3-4-5-14-6-8-15(9-7-14)21(26,27)29-16-12-17(22)20(18(23)13-16)28-11-10-19(24)25/h6-13,19H,2-5H2,1H3.
What are the key properties of 1-chloro-5-[difluoro-(4-pentylphenyl)methoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene?
1-chloro-5-[difluoro-(4-pentylphenyl)methoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene has a molecular weight of 434.83 g/mol, XLogP of 7.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-[difluoro-(4-pentylphenyl)methoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene is sourced from PubChem (CID 123390177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).