(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

C31H36F8N4O8Si — CID 91168466

IUPAC(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
SMILESCCCC(Nc1c(F)c(F)c(C(=O)NCC[Si](OC)(OC)OC)c(F)c1F)C(CCC)Nc1c(F)c(F)c(C(=O)On2c(O)ccc2O)c(F)c1F
InChIInChI=1S/C31H36F8N4O8Si/c1-6-8-14(41-28-24(36)20(32)18(21(33)25(28)37)30(46)40-12-13-52(48-3,49-4)50-5)15(9-7-2)42-29-26(38)22(34)19(23(35)27(29)39)31(47)51-43-16(44)10-11-17(43)45/h10-11,14-15,41-42,44-45H,6-9,12-13H2,1-5H3,(H,40,46)
InChIKeyWTJZLMSRQTYXGG-UHFFFAOYSA-N
MW772.72 g/mol
LogP5.75
Rot. Bonds18

About (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

(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 (PubChem CID 91168466) has the molecular formula C31H36F8N4O8Si and a molecular weight of 772.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91168466
Molecular FormulaC31H36F8N4O8Si
Molecular Weight772.72 g/mol
Exact Mass772.22
IUPAC Name(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
SMILESCCCC(Nc1c(F)c(F)c(C(=O)NCC[Si](OC)(OC)OC)c(F)c1F)C(CCC)Nc1c(F)c(F)c(C(=O)On2c(O)ccc2O)c(F)c1F
InChIInChI=1S/C31H36F8N4O8Si/c1-6-8-14(41-28-24(36)20(32)18(21(33)25(28)37)30(46)40-12-13-52(48-3,49-4)50-5)15(9-7-2)42-29-26(38)22(34)19(23(35)27(29)39)31(47)51-43-16(44)10-11-17(43)45/h10-11,14-15,41-42,44-45H,6-9,12-13H2,1-5H3,(H,40,46)
InChIKeyWTJZLMSRQTYXGG-UHFFFAOYSA-N
XLogP5.75
TPSA152.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.72
LogP ≤ 55.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 54394822
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 135988458
CID 91072779
CID 91072779
(2,5-dihydroxypyrrol-1-yl) N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate
CID 123889450
(2,5-Dihydroxypyrrol-1-yl) 4-[[4-(methylaminomethyl)phenyl]diazenyl]benzoate
CID 137154986

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC(Nc1c(F)c(F)c(C(=O)NCC[Si](OC)(OC)OC)c(F)c1F)C(CCC)Nc1c(F)c(F)c(C(=O)On2c(O)ccc2O)c(F)c1F.
What is the InChIKey of (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?
The InChIKey is WTJZLMSRQTYXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F8N4O8Si/c1-6-8-14(41-28-24(36)20(32)18(21(33)25(28)37)30(46)40-12-13-52(48-3,49-4)50-5)15(9-7-2)42-29-26(38)22(34)19(23(35)27(29)39)31(47)51-43-16(44)10-11-17(43)45/h10-11,14-15,41-42,44-45H,6-9,12-13H2,1-5H3,(H,40,46).
What are the key properties of (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?
(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 has a molecular weight of 772.72 g/mol, XLogP of 5.75, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91168466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).