8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one

C25H30F3NO5 — CID 91298339

IUPAC8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one
SMILESCCCCc1c(OCCCCn2c(O)ccc2O)c(CCC)cc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C25H30F3NO5/c1-3-5-9-17-23(33-13-7-6-12-29-20(30)10-11-21(29)31)16(8-4-2)14-18-19(25(26,27)28)15-22(32)34-24(17)18/h10-11,14-15,30-31H,3-9,12-13H2,1-2H3
InChIKeyDBYPITPDJPTWSL-UHFFFAOYSA-N
MW481.51 g/mol
LogP6.18
Rot. Bonds11

About 8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one

8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one (PubChem CID 91298339) has the molecular formula C25H30F3NO5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one
PubChem CID91298339
Molecular FormulaC25H30F3NO5
Molecular Weight481.51 g/mol
Exact Mass481.21
IUPAC Name8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one
SMILESCCCCc1c(OCCCCn2c(O)ccc2O)c(CCC)cc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C25H30F3NO5/c1-3-5-9-17-23(33-13-7-6-12-29-20(30)10-11-21(29)31)16(8-4-2)14-18-19(25(26,27)28)15-22(32)34-24(17)18/h10-11,14-15,30-31H,3-9,12-13H2,1-2H3
InChIKeyDBYPITPDJPTWSL-UHFFFAOYSA-N
XLogP6.18
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one (CID 91298339) is 8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one is CCCCc1c(OCCCCn2c(O)ccc2O)c(CCC)cc2c(C(F)(F)F)cc(=O)oc12.
What is the InChIKey of 8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one?
The InChIKey is DBYPITPDJPTWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO5/c1-3-5-9-17-23(33-13-7-6-12-29-20(30)10-11-21(29)31)16(8-4-2)14-18-19(25(26,27)28)15-22(32)34-24(17)18/h10-11,14-15,30-31H,3-9,12-13H2,1-2H3.
What are the key properties of 8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one?
8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one has a molecular weight of 481.51 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 91298339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).