5-[4-[[3-[3-fluoro-4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one

C29H32FNO5S — CID 56960399

IUPAC5-[4-[[3-[3-fluoro-4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one
SMILESCc1cc(OCCC(C)(C)O)c(F)c(C)c1-c1cccc(COc2ccc(C3CC(=O)NS3=O)cc2)c1
InChIInChI=1S/C29H32FNO5S/c1-18-14-24(35-13-12-29(3,4)33)28(30)19(2)27(18)22-7-5-6-20(15-22)17-36-23-10-8-21(9-11-23)25-16-26(32)31-37(25)34/h5-11,14-15,25,33H,12-13,16-17H2,1-4H3,(H,31,32)
InChIKeySMCLNPOVLZQTFX-UHFFFAOYSA-N
MW525.64 g/mol
LogP5.45
Rot. Bonds9

About 5-[4-[[3-[3-fluoro-4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one

5-[4-[[3-[3-fluoro-4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one (PubChem CID 56960399) has the molecular formula C29H32FNO5S and a molecular weight of 525.64 g/mol. Its IUPAC name is 5-[4-[[3-[3-fluoro-4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[[3-[3-fluoro-4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one
PubChem CID56960399
Molecular FormulaC29H32FNO5S
Molecular Weight525.64 g/mol
Exact Mass525.20
IUPAC Name5-[4-[[3-[3-fluoro-4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one
SMILESCc1cc(OCCC(C)(C)O)c(F)c(C)c1-c1cccc(COc2ccc(C3CC(=O)NS3=O)cc2)c1
InChIInChI=1S/C29H32FNO5S/c1-18-14-24(35-13-12-29(3,4)33)28(30)19(2)27(18)22-7-5-6-20(15-22)17-36-23-10-8-21(9-11-23)25-16-26(32)31-37(25)34/h5-11,14-15,25,33H,12-13,16-17H2,1-4H3,(H,31,32)
InChIKeySMCLNPOVLZQTFX-UHFFFAOYSA-N
XLogP5.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[3-fluoro-4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one?
The IUPAC name of 5-[4-[[3-[3-fluoro-4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one (CID 56960399) is 5-[4-[[3-[3-fluoro-4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one.
What is the SMILES notation for 5-[4-[[3-[3-fluoro-4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one?
The canonical SMILES for 5-[4-[[3-[3-fluoro-4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one is Cc1cc(OCCC(C)(C)O)c(F)c(C)c1-c1cccc(COc2ccc(C3CC(=O)NS3=O)cc2)c1.
What is the InChIKey of 5-[4-[[3-[3-fluoro-4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one?
The InChIKey is SMCLNPOVLZQTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO5S/c1-18-14-24(35-13-12-29(3,4)33)28(30)19(2)27(18)22-7-5-6-20(15-22)17-36-23-10-8-21(9-11-23)25-16-26(32)31-37(25)34/h5-11,14-15,25,33H,12-13,16-17H2,1-4H3,(H,31,32).
What are the key properties of 5-[4-[[3-[3-fluoro-4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one?
5-[4-[[3-[3-fluoro-4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one has a molecular weight of 525.64 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[3-fluoro-4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 56960399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).