2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole

C27H20F2N2O6S — CID 1397741

IUPAC2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccc(OC)cc5)o4)c(S(=O)(=O)C(F)F)c3)o2)cc1
InChIInChI=1S/C27H20F2N2O6S/c1-34-19-8-3-16(4-9-19)22-14-30-25(36-22)18-7-12-21(24(13-18)38(32,33)27(28)29)26-31-15-23(37-26)17-5-10-20(35-2)11-6-17/h3-15,27H,1-2H3
InChIKeyKMIYHZBGKLGIFE-UHFFFAOYSA-N
MW538.53 g/mol
LogP6.34
Rot. Bonds8

About 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole

2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole (PubChem CID 1397741) has the molecular formula C27H20F2N2O6S and a molecular weight of 538.53 g/mol. Its IUPAC name is 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole
PubChem CID1397741
Molecular FormulaC27H20F2N2O6S
Molecular Weight538.53 g/mol
Exact Mass538.10
IUPAC Name2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccc(OC)cc5)o4)c(S(=O)(=O)C(F)F)c3)o2)cc1
InChIInChI=1S/C27H20F2N2O6S/c1-34-19-8-3-16(4-9-19)22-14-30-25(36-22)18-7-12-21(24(13-18)38(32,33)27(28)29)26-31-15-23(37-26)17-5-10-20(35-2)11-6-17/h3-15,27H,1-2H3
InChIKeyKMIYHZBGKLGIFE-UHFFFAOYSA-N
XLogP6.34
TPSA104.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole?
The IUPAC name of 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole (CID 1397741) is 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole?
The canonical SMILES for 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole is COc1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccc(OC)cc5)o4)c(S(=O)(=O)C(F)F)c3)o2)cc1.
What is the InChIKey of 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole?
The InChIKey is KMIYHZBGKLGIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N2O6S/c1-34-19-8-3-16(4-9-19)22-14-30-25(36-22)18-7-12-21(24(13-18)38(32,33)27(28)29)26-31-15-23(37-26)17-5-10-20(35-2)11-6-17/h3-15,27H,1-2H3.
What are the key properties of 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole?
2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole has a molecular weight of 538.53 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethylsulfonyl)-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-5-(4-methoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 1397741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).