2-[3-chloro-4-[3-[[7-propyl-3-(3,3,3-trifluoropropyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethane-1,1-diol

C24H27ClF3NO4S — CID 54480529

IUPAC2-[3-chloro-4-[3-[[7-propyl-3-(3,3,3-trifluoropropyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethane-1,1-diol
SMILESCCCc1c(OCCCSc2ccc(CC(O)O)cc2Cl)ccc2c(CCC(F)(F)F)noc12
InChIInChI=1S/C24H27ClF3NO4S/c1-2-4-17-20(7-6-16-19(29-33-23(16)17)9-10-24(26,27)28)32-11-3-12-34-21-8-5-15(13-18(21)25)14-22(30)31/h5-8,13,22,30-31H,2-4,9-12,14H2,1H3
InChIKeyXORMGPDMMQCSOF-UHFFFAOYSA-N
MW518.00 g/mol
LogP6.34
Rot. Bonds12

About 2-[3-chloro-4-[3-[[7-propyl-3-(3,3,3-trifluoropropyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethane-1,1-diol

2-[3-chloro-4-[3-[[7-propyl-3-(3,3,3-trifluoropropyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethane-1,1-diol (PubChem CID 54480529) has the molecular formula C24H27ClF3NO4S and a molecular weight of 518.00 g/mol. Its IUPAC name is 2-[3-chloro-4-[3-[[7-propyl-3-(3,3,3-trifluoropropyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[3-chloro-4-[3-[[7-propyl-3-(3,3,3-trifluoropropyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethane-1,1-diol
PubChem CID54480529
Molecular FormulaC24H27ClF3NO4S
Molecular Weight518.00 g/mol
Exact Mass517.13
IUPAC Name2-[3-chloro-4-[3-[[7-propyl-3-(3,3,3-trifluoropropyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethane-1,1-diol
SMILESCCCc1c(OCCCSc2ccc(CC(O)O)cc2Cl)ccc2c(CCC(F)(F)F)noc12
InChIInChI=1S/C24H27ClF3NO4S/c1-2-4-17-20(7-6-16-19(29-33-23(16)17)9-10-24(26,27)28)32-11-3-12-34-21-8-5-15(13-18(21)25)14-22(30)31/h5-8,13,22,30-31H,2-4,9-12,14H2,1H3
InChIKeyXORMGPDMMQCSOF-UHFFFAOYSA-N
XLogP6.34
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.00
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[3-[[7-propyl-3-(3,3,3-trifluoropropyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethane-1,1-diol?
The IUPAC name of 2-[3-chloro-4-[3-[[7-propyl-3-(3,3,3-trifluoropropyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethane-1,1-diol (CID 54480529) is 2-[3-chloro-4-[3-[[7-propyl-3-(3,3,3-trifluoropropyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethane-1,1-diol.
What is the SMILES notation for 2-[3-chloro-4-[3-[[7-propyl-3-(3,3,3-trifluoropropyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethane-1,1-diol?
The canonical SMILES for 2-[3-chloro-4-[3-[[7-propyl-3-(3,3,3-trifluoropropyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethane-1,1-diol is CCCc1c(OCCCSc2ccc(CC(O)O)cc2Cl)ccc2c(CCC(F)(F)F)noc12.
What is the InChIKey of 2-[3-chloro-4-[3-[[7-propyl-3-(3,3,3-trifluoropropyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethane-1,1-diol?
The InChIKey is XORMGPDMMQCSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3NO4S/c1-2-4-17-20(7-6-16-19(29-33-23(16)17)9-10-24(26,27)28)32-11-3-12-34-21-8-5-15(13-18(21)25)14-22(30)31/h5-8,13,22,30-31H,2-4,9-12,14H2,1H3.
What are the key properties of 2-[3-chloro-4-[3-[[7-propyl-3-(3,3,3-trifluoropropyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethane-1,1-diol?
2-[3-chloro-4-[3-[[7-propyl-3-(3,3,3-trifluoropropyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethane-1,1-diol has a molecular weight of 518.00 g/mol, XLogP of 6.34, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[3-[[7-propyl-3-(3,3,3-trifluoropropyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]ethane-1,1-diol is sourced from PubChem (CID 54480529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).