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

C22H24F3NO5 — CID 91437608

IUPAC8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-4-(trifluoromethyl)chromen-2-one
SMILESCCCCc1c(OCCCCn2c(O)ccc2O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C22H24F3NO5/c1-2-3-6-15-17(30-12-5-4-11-26-18(27)9-10-19(26)28)8-7-14-16(22(23,24)25)13-20(29)31-21(14)15/h7-10,13,27-28H,2-6,11-12H2,1H3
InChIKeyYTYTWXOZPRIMBE-UHFFFAOYSA-N
MW439.43 g/mol
LogP5.23
Rot. Bonds9

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

8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-4-(trifluoromethyl)chromen-2-one (PubChem CID 91437608) has the molecular formula C22H24F3NO5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-4-(trifluoromethyl)chromen-2-one
PubChem CID91437608
Molecular FormulaC22H24F3NO5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-4-(trifluoromethyl)chromen-2-one
SMILESCCCCc1c(OCCCCn2c(O)ccc2O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C22H24F3NO5/c1-2-3-6-15-17(30-12-5-4-11-26-18(27)9-10-19(26)28)8-7-14-16(22(23,24)25)13-20(29)31-21(14)15/h7-10,13,27-28H,2-6,11-12H2,1H3
InChIKeyYTYTWXOZPRIMBE-UHFFFAOYSA-N
XLogP5.23
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.23
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]-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-4-(trifluoromethyl)chromen-2-one (CID 91437608) is 8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-4-(trifluoromethyl)chromen-2-one is CCCCc1c(OCCCCn2c(O)ccc2O)ccc2c(C(F)(F)F)cc(=O)oc12.
What is the InChIKey of 8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-4-(trifluoromethyl)chromen-2-one?
The InChIKey is YTYTWXOZPRIMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO5/c1-2-3-6-15-17(30-12-5-4-11-26-18(27)9-10-19(26)28)8-7-14-16(22(23,24)25)13-20(29)31-21(14)15/h7-10,13,27-28H,2-6,11-12H2,1H3.
What are the key properties of 8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-4-(trifluoromethyl)chromen-2-one?
8-butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-4-(trifluoromethyl)chromen-2-one has a molecular weight of 439.43 g/mol, XLogP of 5.23, 9 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]-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 91437608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).