1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-1,1-difluoro-5-methylsulfonylpentan-2-one

C25H30Cl2F2O5S — CID 159447026

IUPAC1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-1,1-difluoro-5-methylsulfonylpentan-2-one
SMILESCCCCOc1c(Cl)cc(C(C)(C)c2ccc(OC(F)(F)C(=O)CCCS(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C25H30Cl2F2O5S/c1-5-6-13-33-23-20(26)15-18(16-21(23)27)24(2,3)17-9-11-19(12-10-17)34-25(28,29)22(30)8-7-14-35(4,31)32/h9-12,15-16H,5-8,13-14H2,1-4H3
InChIKeyBDWOYIQNIWNOSQ-UHFFFAOYSA-N
MW551.48 g/mol
LogP6.86
Rot. Bonds13

About 1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-1,1-difluoro-5-methylsulfonylpentan-2-one

1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-1,1-difluoro-5-methylsulfonylpentan-2-one (PubChem CID 159447026) has the molecular formula C25H30Cl2F2O5S and a molecular weight of 551.48 g/mol. Its IUPAC name is 1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-1,1-difluoro-5-methylsulfonylpentan-2-one.

Molecular Properties

Compound Name1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-1,1-difluoro-5-methylsulfonylpentan-2-one
PubChem CID159447026
Molecular FormulaC25H30Cl2F2O5S
Molecular Weight551.48 g/mol
Exact Mass550.12
IUPAC Name1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-1,1-difluoro-5-methylsulfonylpentan-2-one
SMILESCCCCOc1c(Cl)cc(C(C)(C)c2ccc(OC(F)(F)C(=O)CCCS(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C25H30Cl2F2O5S/c1-5-6-13-33-23-20(26)15-18(16-21(23)27)24(2,3)17-9-11-19(12-10-17)34-25(28,29)22(30)8-7-14-35(4,31)32/h9-12,15-16H,5-8,13-14H2,1-4H3
InChIKeyBDWOYIQNIWNOSQ-UHFFFAOYSA-N
XLogP6.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-1,1-difluoro-5-methylsulfonylpentan-2-one?
The IUPAC name of 1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-1,1-difluoro-5-methylsulfonylpentan-2-one (CID 159447026) is 1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-1,1-difluoro-5-methylsulfonylpentan-2-one.
What is the SMILES notation for 1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-1,1-difluoro-5-methylsulfonylpentan-2-one?
The canonical SMILES for 1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-1,1-difluoro-5-methylsulfonylpentan-2-one is CCCCOc1c(Cl)cc(C(C)(C)c2ccc(OC(F)(F)C(=O)CCCS(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-1,1-difluoro-5-methylsulfonylpentan-2-one?
The InChIKey is BDWOYIQNIWNOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2F2O5S/c1-5-6-13-33-23-20(26)15-18(16-21(23)27)24(2,3)17-9-11-19(12-10-17)34-25(28,29)22(30)8-7-14-35(4,31)32/h9-12,15-16H,5-8,13-14H2,1-4H3.
What are the key properties of 1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-1,1-difluoro-5-methylsulfonylpentan-2-one?
1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-1,1-difluoro-5-methylsulfonylpentan-2-one has a molecular weight of 551.48 g/mol, XLogP of 6.86, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-1,1-difluoro-5-methylsulfonylpentan-2-one is sourced from PubChem (CID 159447026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).