(2,5-dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate

C27H35F3N2O5 — CID 54394822

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCCCCCCCCCC=CCCCN(C(=O)C(F)(F)F)c1ccc(C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C27H35F3N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-31(26(36)27(28,29)30)22-16-14-21(15-17-22)25(35)37-32-23(33)18-19-24(32)34/h10-11,14-19,33-34H,2-9,12-13,20H2,1H3
InChIKeyVJENSZHCHAMWBP-UHFFFAOYSA-N
MW524.58 g/mol
LogP6.54
Rot. Bonds15

About (2,5-dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate

(2,5-dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 54394822) has the molecular formula C27H35F3N2O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID54394822
Molecular FormulaC27H35F3N2O5
Molecular Weight524.58 g/mol
Exact Mass524.25
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCCCCCCCCCC=CCCCN(C(=O)C(F)(F)F)c1ccc(C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C27H35F3N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-31(26(36)27(28,29)30)22-16-14-21(15-17-22)25(35)37-32-23(33)18-19-24(32)34/h10-11,14-19,33-34H,2-9,12-13,20H2,1H3
InChIKeyVJENSZHCHAMWBP-UHFFFAOYSA-N
XLogP6.54
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
CID 54035650
(2,5-Dioxopyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)benzoate
CID 54206814
(2,5-Dihydroxypyrrol-1-yl) 4-azidobenzoate
CID 136133759
(2,5-Dihydroxypyrrol-1-yl) 4-[hexadecyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 53977146
(2,5-Dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 54017434
(2,5-Dihydroxypyrrol-1-yl) 5-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-6-(4-chlorophenyl)hexanoate
CID 54314089
(2,5-Dihydroxypyrrol-1-yl) 2-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 54317860
(2,5-Dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate
CID 57018411
tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid
CID 91030864
(2,5-Dihydroxypyrrol-1-yl) 2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzoate
CID 91168466
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate
CID 91196548
(2,5-Dihydroxypyrrol-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate
CID 136065517

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate (CID 54394822) is (2,5-dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate is CCCCCCCCCC=CCCCN(C(=O)C(F)(F)F)c1ccc(C(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is VJENSZHCHAMWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-31(26(36)27(28,29)30)22-16-14-21(15-17-22)25(35)37-32-23(33)18-19-24(32)34/h10-11,14-19,33-34H,2-9,12-13,20H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 524.58 g/mol, XLogP of 6.54, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 54394822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).