7-[4-(2,5-dihydroxypyrrol-1-yl)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one

C24H26F3NO5 — CID 90823383

IUPAC7-[4-(2,5-dihydroxypyrrol-1-yl)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one
SMILESCCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCC=CCn1c(O)ccc1O
InChIInChI=1S/C24H26F3NO5/c1-3-7-15-13-17-18(24(25,26)27)14-21(31)33-23(17)16(8-4-2)22(15)32-12-6-5-11-28-19(29)9-10-20(28)30/h5-6,9-10,13-14,29-30H,3-4,7-8,11-12H2,1-2H3
InChIKeyJVBBRPPMFZQUDE-UHFFFAOYSA-N
MW465.47 g/mol
LogP5.56
Rot. Bonds9

About 7-[4-(2,5-dihydroxypyrrol-1-yl)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one

7-[4-(2,5-dihydroxypyrrol-1-yl)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one (PubChem CID 90823383) has the molecular formula C24H26F3NO5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 7-[4-(2,5-dihydroxypyrrol-1-yl)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[4-(2,5-dihydroxypyrrol-1-yl)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one
PubChem CID90823383
Molecular FormulaC24H26F3NO5
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Name7-[4-(2,5-dihydroxypyrrol-1-yl)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one
SMILESCCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCC=CCn1c(O)ccc1O
InChIInChI=1S/C24H26F3NO5/c1-3-7-15-13-17-18(24(25,26)27)14-21(31)33-23(17)16(8-4-2)22(15)32-12-6-5-11-28-19(29)9-10-20(28)30/h5-6,9-10,13-14,29-30H,3-4,7-8,11-12H2,1-2H3
InChIKeyJVBBRPPMFZQUDE-UHFFFAOYSA-N
XLogP5.56
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,5-dihydroxypyrrol-1-yl)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[4-(2,5-dihydroxypyrrol-1-yl)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one (CID 90823383) is 7-[4-(2,5-dihydroxypyrrol-1-yl)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[4-(2,5-dihydroxypyrrol-1-yl)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[4-(2,5-dihydroxypyrrol-1-yl)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one is CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCC=CCn1c(O)ccc1O.
What is the InChIKey of 7-[4-(2,5-dihydroxypyrrol-1-yl)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one?
The InChIKey is JVBBRPPMFZQUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO5/c1-3-7-15-13-17-18(24(25,26)27)14-21(31)33-23(17)16(8-4-2)22(15)32-12-6-5-11-28-19(29)9-10-20(28)30/h5-6,9-10,13-14,29-30H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 7-[4-(2,5-dihydroxypyrrol-1-yl)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one?
7-[4-(2,5-dihydroxypyrrol-1-yl)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one has a molecular weight of 465.47 g/mol, XLogP of 5.56, 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)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 90823383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).