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

C20H20F3NO5 — CID 90718719

IUPAC7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-4-(trifluoromethyl)chromen-2-one
SMILESCCc1c(OCCCCn2c(O)ccc2O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C20H20F3NO5/c1-2-12-15(28-10-4-3-9-24-16(25)7-8-17(24)26)6-5-13-14(20(21,22)23)11-18(27)29-19(12)13/h5-8,11,25-26H,2-4,9-10H2,1H3
InChIKeyQYOUNUZNZQXBJW-UHFFFAOYSA-N
MW411.38 g/mol
LogP4.45
Rot. Bonds7

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

7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-4-(trifluoromethyl)chromen-2-one (PubChem CID 90718719) has the molecular formula C20H20F3NO5 and a molecular weight of 411.38 g/mol. Its IUPAC name is 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-4-(trifluoromethyl)chromen-2-one
PubChem CID90718719
Molecular FormulaC20H20F3NO5
Molecular Weight411.38 g/mol
Exact Mass411.13
IUPAC Name7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-4-(trifluoromethyl)chromen-2-one
SMILESCCc1c(OCCCCn2c(O)ccc2O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C20H20F3NO5/c1-2-12-15(28-10-4-3-9-24-16(25)7-8-17(24)26)6-5-13-14(20(21,22)23)11-18(27)29-19(12)13/h5-8,11,25-26H,2-4,9-10H2,1H3
InChIKeyQYOUNUZNZQXBJW-UHFFFAOYSA-N
XLogP4.45
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.45
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 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-4-(trifluoromethyl)chromen-2-one (CID 90718719) is 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-4-(trifluoromethyl)chromen-2-one is CCc1c(OCCCCn2c(O)ccc2O)ccc2c(C(F)(F)F)cc(=O)oc12.
What is the InChIKey of 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-4-(trifluoromethyl)chromen-2-one?
The InChIKey is QYOUNUZNZQXBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO5/c1-2-12-15(28-10-4-3-9-24-16(25)7-8-17(24)26)6-5-13-14(20(21,22)23)11-18(27)29-19(12)13/h5-8,11,25-26H,2-4,9-10H2,1H3.
What are the key properties of 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-4-(trifluoromethyl)chromen-2-one?
7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-4-(trifluoromethyl)chromen-2-one has a molecular weight of 411.38 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 90718719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).