1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol

C24H29F6NO4 — CID 91583060

IUPAC1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol
SMILESCCCc1cc2c(c(CCC)c1OCCCCn1c(O)ccc1O)COC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H29F6NO4/c1-3-7-15-13-18-17(14-35-22(18,23(25,26)27)24(28,29)30)16(8-4-2)21(15)34-12-6-5-11-31-19(32)9-10-20(31)33/h9-10,13,32-33H,3-8,11-12,14H2,1-2H3
InChIKeyNTJZIPUHUUPLMS-UHFFFAOYSA-N
MW509.49 g/mol
LogP6.51
Rot. Bonds10

About 1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol

1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol (PubChem CID 91583060) has the molecular formula C24H29F6NO4 and a molecular weight of 509.49 g/mol. Its IUPAC name is 1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol
PubChem CID91583060
Molecular FormulaC24H29F6NO4
Molecular Weight509.49 g/mol
Exact Mass509.20
IUPAC Name1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol
SMILESCCCc1cc2c(c(CCC)c1OCCCCn1c(O)ccc1O)COC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H29F6NO4/c1-3-7-15-13-18-17(14-35-22(18,23(25,26)27)24(28,29)30)16(8-4-2)21(15)34-12-6-5-11-31-19(32)9-10-20(31)33/h9-10,13,32-33H,3-8,11-12,14H2,1-2H3
InChIKeyNTJZIPUHUUPLMS-UHFFFAOYSA-N
XLogP6.51
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol?
The IUPAC name of 1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol (CID 91583060) is 1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol is CCCc1cc2c(c(CCC)c1OCCCCn1c(O)ccc1O)COC2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol?
The InChIKey is NTJZIPUHUUPLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F6NO4/c1-3-7-15-13-18-17(14-35-22(18,23(25,26)27)24(28,29)30)16(8-4-2)21(15)34-12-6-5-11-31-19(32)9-10-20(31)33/h9-10,13,32-33H,3-8,11-12,14H2,1-2H3.
What are the key properties of 1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol?
1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol has a molecular weight of 509.49 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol is sourced from PubChem (CID 91583060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).