2-[3-fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene

C40H30F4O4S — CID 68932844

IUPAC2-[3-fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1-c1ccc(-c2cc(F)ccc2S(=O)(=O)c2ccc(F)cc2-c2ccc(-c3cc(C)ccc3OC)cc2F)c(F)c1
InChIInChI=1S/C40H30F4O4S/c1-23-5-13-37(47-3)31(17-23)25-7-11-29(35(43)19-25)33-21-27(41)9-15-39(33)49(45,46)40-16-10-28(42)22-34(40)30-12-8-26(20-36(30)44)32-18-24(2)6-14-38(32)48-4/h5-22H,1-4H3
InChIKeyUDPMEFDANZKWKV-UHFFFAOYSA-N
MW682.74 g/mol
LogP10.38
Rot. Bonds8

About 2-[3-fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene

2-[3-fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene (PubChem CID 68932844) has the molecular formula C40H30F4O4S and a molecular weight of 682.74 g/mol. Its IUPAC name is 2-[3-fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name2-[3-fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene
PubChem CID68932844
Molecular FormulaC40H30F4O4S
Molecular Weight682.74 g/mol
Exact Mass682.18
IUPAC Name2-[3-fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1-c1ccc(-c2cc(F)ccc2S(=O)(=O)c2ccc(F)cc2-c2ccc(-c3cc(C)ccc3OC)cc2F)c(F)c1
InChIInChI=1S/C40H30F4O4S/c1-23-5-13-37(47-3)31(17-23)25-7-11-29(35(43)19-25)33-21-27(41)9-15-39(33)49(45,46)40-16-10-28(42)22-34(40)30-12-8-26(20-36(30)44)32-18-24(2)6-14-38(32)48-4/h5-22H,1-4H3
InChIKeyUDPMEFDANZKWKV-UHFFFAOYSA-N
XLogP10.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.74
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene?
The IUPAC name of 2-[3-fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene (CID 68932844) is 2-[3-fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene.
What is the SMILES notation for 2-[3-fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene?
The canonical SMILES for 2-[3-fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene is COc1ccc(C)cc1-c1ccc(-c2cc(F)ccc2S(=O)(=O)c2ccc(F)cc2-c2ccc(-c3cc(C)ccc3OC)cc2F)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene?
The InChIKey is UDPMEFDANZKWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F4O4S/c1-23-5-13-37(47-3)31(17-23)25-7-11-29(35(43)19-25)33-21-27(41)9-15-39(33)49(45,46)40-16-10-28(42)22-34(40)30-12-8-26(20-36(30)44)32-18-24(2)6-14-38(32)48-4/h5-22H,1-4H3.
What are the key properties of 2-[3-fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene?
2-[3-fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene has a molecular weight of 682.74 g/mol, XLogP of 10.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[5-fluoro-2-[4-fluoro-2-[2-fluoro-4-(2-methoxy-5-methylphenyl)phenyl]phenyl]sulfonylphenyl]phenyl]-1-methoxy-4-methylbenzene is sourced from PubChem (CID 68932844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).