1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene

C21H18ClF7O2 — CID 123883725

IUPAC1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene
SMILESCCCCCc1cc(F)c(C(F)(F)Oc2cc(F)c(OC=CC(F)F)c(Cl)c2)c(F)c1
InChIInChI=1S/C21H18ClF7O2/c1-2-3-4-5-12-8-15(23)19(16(24)9-12)21(28,29)31-13-10-14(22)20(17(25)11-13)30-7-6-18(26)27/h6-11,18H,2-5H2,1H3
InChIKeyMTPJMGGEFCZZIZ-UHFFFAOYSA-N
MW470.81 g/mol
LogP7.78
Rot. Bonds10

About 1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene

1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene (PubChem CID 123883725) has the molecular formula C21H18ClF7O2 and a molecular weight of 470.81 g/mol. Its IUPAC name is 1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene
PubChem CID123883725
Molecular FormulaC21H18ClF7O2
Molecular Weight470.81 g/mol
Exact Mass470.09
IUPAC Name1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene
SMILESCCCCCc1cc(F)c(C(F)(F)Oc2cc(F)c(OC=CC(F)F)c(Cl)c2)c(F)c1
InChIInChI=1S/C21H18ClF7O2/c1-2-3-4-5-12-8-15(23)19(16(24)9-12)21(28,29)31-13-10-14(22)20(17(25)11-13)30-7-6-18(26)27/h6-11,18H,2-5H2,1H3
InChIKeyMTPJMGGEFCZZIZ-UHFFFAOYSA-N
XLogP7.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.81
LogP ≤ 57.78
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-[difluoro-(4-pentylphenyl)methoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene
CID 123390177
2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 123841253
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
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 22440512
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
CID 90293801
2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane
CID 123940415
2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59328870
1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene
CID 59583252
1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene
CID 129036890
1-chloro-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-3-fluoro-5-pentylbenzene
CID 129036607
1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene
CID 129036509

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene?
The IUPAC name of 1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene (CID 123883725) is 1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene.
What is the SMILES notation for 1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene?
The canonical SMILES for 1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene is CCCCCc1cc(F)c(C(F)(F)Oc2cc(F)c(OC=CC(F)F)c(Cl)c2)c(F)c1.
What is the InChIKey of 1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene?
The InChIKey is MTPJMGGEFCZZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF7O2/c1-2-3-4-5-12-8-15(23)19(16(24)9-12)21(28,29)31-13-10-14(22)20(17(25)11-13)30-7-6-18(26)27/h6-11,18H,2-5H2,1H3.
What are the key properties of 1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene?
1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene has a molecular weight of 470.81 g/mol, XLogP of 7.78, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene is sourced from PubChem (CID 123883725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).