(2,5-dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate

C33H33F3N2O7 — CID 90776364

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(C(=O)On3c(O)ccc3O)cc2)C(O)CCCCCNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C33H33F3N2O7/c1-44-26-17-15-25(16-18-26)32(23-8-4-2-5-9-23,27(39)10-6-3-7-21-37-31(43)33(34,35)36)24-13-11-22(12-14-24)30(42)45-38-28(40)19-20-29(38)41/h2,4-5,8-9,11-20,27,39-41H,3,6-7,10,21H2,1H3,(H,37,43)
InChIKeyQZCSJLSOQMFWFW-UHFFFAOYSA-N
MW626.63 g/mol
LogP5.11
Rot. Bonds13

About (2,5-dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate

(2,5-dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate (PubChem CID 90776364) has the molecular formula C33H33F3N2O7 and a molecular weight of 626.63 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate
PubChem CID90776364
Molecular FormulaC33H33F3N2O7
Molecular Weight626.63 g/mol
Exact Mass626.22
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(C(=O)On3c(O)ccc3O)cc2)C(O)CCCCCNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C33H33F3N2O7/c1-44-26-17-15-25(16-18-26)32(23-8-4-2-5-9-23,27(39)10-6-3-7-21-37-31(43)33(34,35)36)24-13-11-22(12-14-24)30(42)45-38-28(40)19-20-29(38)41/h2,4-5,8-9,11-20,27,39-41H,3,6-7,10,21H2,1H3,(H,37,43)
InChIKeyQZCSJLSOQMFWFW-UHFFFAOYSA-N
XLogP5.11
TPSA130.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate (CID 90776364) is (2,5-dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate is COc1ccc(C(c2ccccc2)(c2ccc(C(=O)On3c(O)ccc3O)cc2)C(O)CCCCCNC(=O)C(F)(F)F)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate?
The InChIKey is QZCSJLSOQMFWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N2O7/c1-44-26-17-15-25(16-18-26)32(23-8-4-2-5-9-23,27(39)10-6-3-7-21-37-31(43)33(34,35)36)24-13-11-22(12-14-24)30(42)45-38-28(40)19-20-29(38)41/h2,4-5,8-9,11-20,27,39-41H,3,6-7,10,21H2,1H3,(H,37,43).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate has a molecular weight of 626.63 g/mol, XLogP of 5.11, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate is sourced from PubChem (CID 90776364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).