1-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

C38H33F5OS — CID 59329859

IUPAC1-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5ccc(SCC)c(F)c5)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C38H33F5OS/c1-3-5-6-7-25-8-10-26(11-9-25)28-14-19-33(34(39)22-28)29-15-20-32(35(40)23-29)27-12-16-30(17-13-27)38(42,43)44-31-18-21-37(45-4-2)36(41)24-31/h8-24H,3-7H2,1-2H3
InChIKeyYFKXZSMYYUDCEI-UHFFFAOYSA-N
MW632.74 g/mol
LogP12.08
Rot. Bonds12

About 1-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

1-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (PubChem CID 59329859) has the molecular formula C38H33F5OS and a molecular weight of 632.74 g/mol. Its IUPAC name is 1-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
PubChem CID59329859
Molecular FormulaC38H33F5OS
Molecular Weight632.74 g/mol
Exact Mass632.22
IUPAC Name1-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5ccc(SCC)c(F)c5)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C38H33F5OS/c1-3-5-6-7-25-8-10-26(11-9-25)28-14-19-33(34(39)22-28)29-15-20-32(35(40)23-29)27-12-16-30(17-13-27)38(42,43)44-31-18-21-37(45-4-2)36(41)24-31/h8-24H,3-7H2,1-2H3
InChIKeyYFKXZSMYYUDCEI-UHFFFAOYSA-N
XLogP12.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?
The IUPAC name of 1-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (CID 59329859) is 1-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.
What is the SMILES notation for 1-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?
The canonical SMILES for 1-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5ccc(SCC)c(F)c5)cc4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 1-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?
The InChIKey is YFKXZSMYYUDCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F5OS/c1-3-5-6-7-25-8-10-26(11-9-25)28-14-19-33(34(39)22-28)29-15-20-32(35(40)23-29)27-12-16-30(17-13-27)38(42,43)44-31-18-21-37(45-4-2)36(41)24-31/h8-24H,3-7H2,1-2H3.
What are the key properties of 1-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?
1-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 632.74 g/mol, XLogP of 12.08, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 59329859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).