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

C23H26F3NO5 — CID 90781803

IUPAC7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-6-propyl-4-(trifluoromethyl)chromen-2-one
SMILESCCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CC)c1OCCCCn1c(O)ccc1O
InChIInChI=1S/C23H26F3NO5/c1-3-7-14-12-16-17(23(24,25)26)13-20(30)32-22(16)15(4-2)21(14)31-11-6-5-10-27-18(28)8-9-19(27)29/h8-9,12-13,28-29H,3-7,10-11H2,1-2H3
InChIKeyZQLHRCQFRSPFJO-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.40
Rot. Bonds9

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

7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-6-propyl-4-(trifluoromethyl)chromen-2-one (PubChem CID 90781803) has the molecular formula C23H26F3NO5 and a molecular weight of 453.46 g/mol. Its IUPAC name is 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-6-propyl-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-6-propyl-4-(trifluoromethyl)chromen-2-one
PubChem CID90781803
Molecular FormulaC23H26F3NO5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-6-propyl-4-(trifluoromethyl)chromen-2-one
SMILESCCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CC)c1OCCCCn1c(O)ccc1O
InChIInChI=1S/C23H26F3NO5/c1-3-7-14-12-16-17(23(24,25)26)13-20(30)32-22(16)15(4-2)21(14)31-11-6-5-10-27-18(28)8-9-19(27)29/h8-9,12-13,28-29H,3-7,10-11H2,1-2H3
InChIKeyZQLHRCQFRSPFJO-UHFFFAOYSA-N
XLogP5.40
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.40
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-6-propyl-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-6-propyl-4-(trifluoromethyl)chromen-2-one (CID 90781803) is 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-6-propyl-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-6-propyl-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-6-propyl-4-(trifluoromethyl)chromen-2-one is CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CC)c1OCCCCn1c(O)ccc1O.
What is the InChIKey of 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-6-propyl-4-(trifluoromethyl)chromen-2-one?
The InChIKey is ZQLHRCQFRSPFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO5/c1-3-7-14-12-16-17(23(24,25)26)13-20(30)32-22(16)15(4-2)21(14)31-11-6-5-10-27-18(28)8-9-19(27)29/h8-9,12-13,28-29H,3-7,10-11H2,1-2H3.
What are the key properties of 7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-6-propyl-4-(trifluoromethyl)chromen-2-one?
7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-6-propyl-4-(trifluoromethyl)chromen-2-one has a molecular weight of 453.46 g/mol, XLogP of 5.40, 9 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-6-propyl-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 90781803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).