2-chloro-1-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methylsulfanyl]-2-methylpropan-2-yl]benzene

C25H26ClFO2S — CID 3068493

IUPAC2-chloro-1-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methylsulfanyl]-2-methylpropan-2-yl]benzene
SMILESCCOc1ccc(C(C)(C)CSCc2ccc(F)c(Oc3ccccc3)c2)cc1Cl
InChIInChI=1S/C25H26ClFO2S/c1-4-28-23-13-11-19(15-21(23)26)25(2,3)17-30-16-18-10-12-22(27)24(14-18)29-20-8-6-5-7-9-20/h5-15H,4,16-17H2,1-3H3
InChIKeyPDWQXDQMQNPRGY-UHFFFAOYSA-N
MW445.00 g/mol
LogP7.88
Rot. Bonds9

About 2-chloro-1-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methylsulfanyl]-2-methylpropan-2-yl]benzene

2-chloro-1-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methylsulfanyl]-2-methylpropan-2-yl]benzene (PubChem CID 3068493) has the molecular formula C25H26ClFO2S and a molecular weight of 445.00 g/mol. Its IUPAC name is 2-chloro-1-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methylsulfanyl]-2-methylpropan-2-yl]benzene.

Molecular Properties

Compound Name2-chloro-1-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methylsulfanyl]-2-methylpropan-2-yl]benzene
PubChem CID3068493
Molecular FormulaC25H26ClFO2S
Molecular Weight445.00 g/mol
Exact Mass444.13
IUPAC Name2-chloro-1-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methylsulfanyl]-2-methylpropan-2-yl]benzene
SMILESCCOc1ccc(C(C)(C)CSCc2ccc(F)c(Oc3ccccc3)c2)cc1Cl
InChIInChI=1S/C25H26ClFO2S/c1-4-28-23-13-11-19(15-21(23)26)25(2,3)17-30-16-18-10-12-22(27)24(14-18)29-20-8-6-5-7-9-20/h5-15H,4,16-17H2,1-3H3
InChIKeyPDWQXDQMQNPRGY-UHFFFAOYSA-N
XLogP7.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.00
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methylsulfanyl]-2-methylpropan-2-yl]benzene?
The IUPAC name of 2-chloro-1-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methylsulfanyl]-2-methylpropan-2-yl]benzene (CID 3068493) is 2-chloro-1-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methylsulfanyl]-2-methylpropan-2-yl]benzene.
What is the SMILES notation for 2-chloro-1-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methylsulfanyl]-2-methylpropan-2-yl]benzene?
The canonical SMILES for 2-chloro-1-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methylsulfanyl]-2-methylpropan-2-yl]benzene is CCOc1ccc(C(C)(C)CSCc2ccc(F)c(Oc3ccccc3)c2)cc1Cl.
What is the InChIKey of 2-chloro-1-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methylsulfanyl]-2-methylpropan-2-yl]benzene?
The InChIKey is PDWQXDQMQNPRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFO2S/c1-4-28-23-13-11-19(15-21(23)26)25(2,3)17-30-16-18-10-12-22(27)24(14-18)29-20-8-6-5-7-9-20/h5-15H,4,16-17H2,1-3H3.
What are the key properties of 2-chloro-1-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methylsulfanyl]-2-methylpropan-2-yl]benzene?
2-chloro-1-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methylsulfanyl]-2-methylpropan-2-yl]benzene has a molecular weight of 445.00 g/mol, XLogP of 7.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methylsulfanyl]-2-methylpropan-2-yl]benzene is sourced from PubChem (CID 3068493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).