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

C21H22F3NO5 — CID 91102206

IUPAC7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one
SMILESCCCc1c(OCCCCn2c(O)ccc2O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C21H22F3NO5/c1-2-5-14-16(29-11-4-3-10-25-17(26)8-9-18(25)27)7-6-13-15(21(22,23)24)12-19(28)30-20(13)14/h6-9,12,26-27H,2-5,10-11H2,1H3
InChIKeyNXJQYLVYSIYJCM-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.84
Rot. Bonds8

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

7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one (PubChem CID 91102206) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one
PubChem CID91102206
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one
SMILESCCCc1c(OCCCCn2c(O)ccc2O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C21H22F3NO5/c1-2-5-14-16(29-11-4-3-10-25-17(26)8-9-18(25)27)7-6-13-15(21(22,23)24)12-19(28)30-20(13)14/h6-9,12,26-27H,2-5,10-11H2,1H3
InChIKeyNXJQYLVYSIYJCM-UHFFFAOYSA-N
XLogP4.84
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.84
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-propyl-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one (CID 91102206) is 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one is CCCc1c(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-propyl-4-(trifluoromethyl)chromen-2-one?
The InChIKey is NXJQYLVYSIYJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-2-5-14-16(29-11-4-3-10-25-17(26)8-9-18(25)27)7-6-13-15(21(22,23)24)12-19(28)30-20(13)14/h6-9,12,26-27H,2-5,10-11H2,1H3.
What are the key properties of 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one?
7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one has a molecular weight of 425.40 g/mol, XLogP of 4.84, 8 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-propyl-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 91102206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).