3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene

C26H25F3O2 — CID 118891088

IUPAC3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene
SMILESCCCc1ccc(COc2cc3c(c(F)c2F)Oc2c(ccc(CCC)c2F)C3)cc1
InChIInChI=1S/C26H25F3O2/c1-3-5-16-7-9-17(10-8-16)15-30-21-14-20-13-19-12-11-18(6-4-2)22(27)25(19)31-26(20)24(29)23(21)28/h7-12,14H,3-6,13,15H2,1-2H3
InChIKeyHAONIAWSQSKKJD-UHFFFAOYSA-N
MW426.48 g/mol
LogP7.28
Rot. Bonds7

About 3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene

3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene (PubChem CID 118891088) has the molecular formula C26H25F3O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene.

Molecular Properties

Compound Name3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene
PubChem CID118891088
Molecular FormulaC26H25F3O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene
SMILESCCCc1ccc(COc2cc3c(c(F)c2F)Oc2c(ccc(CCC)c2F)C3)cc1
InChIInChI=1S/C26H25F3O2/c1-3-5-16-7-9-17(10-8-16)15-30-21-14-20-13-19-12-11-18(6-4-2)22(27)25(19)31-26(20)24(29)23(21)28/h7-12,14H,3-6,13,15H2,1-2H3
InChIKeyHAONIAWSQSKKJD-UHFFFAOYSA-N
XLogP7.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene?
The IUPAC name of 3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene (CID 118891088) is 3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene.
What is the SMILES notation for 3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene?
The canonical SMILES for 3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene is CCCc1ccc(COc2cc3c(c(F)c2F)Oc2c(ccc(CCC)c2F)C3)cc1.
What is the InChIKey of 3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene?
The InChIKey is HAONIAWSQSKKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O2/c1-3-5-16-7-9-17(10-8-16)15-30-21-14-20-13-19-12-11-18(6-4-2)22(27)25(19)31-26(20)24(29)23(21)28/h7-12,14H,3-6,13,15H2,1-2H3.
What are the key properties of 3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene?
3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene has a molecular weight of 426.48 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene is sourced from PubChem (CID 118891088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).