5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium

C39H53FN2O7 — CID 158701175

IUPAC5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
SMILESCCCCCCN(Cc1ccc(F)c(C(=O)[O-])c1)c1ccc(C#Cc2ccc(CCCC)cc2)cc1.C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C32H36FNO2.C7H17NO5/c1-3-5-7-8-22-34(24-28-18-21-31(33)30(23-28)32(35)36)29-19-16-27(17-20-29)15-14-26-12-10-25(11-13-26)9-6-4-2;1-8-2-4(10)6(12)7(13)5(11)3-9/h10-13,16-21,23H,3-9,22,24H2,1-2H3,(H,35,36);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyIHOHZXPLUVDKKM-WZTVWXICSA-N
MW680.86 g/mol
LogP2.13
Rot. Bonds18

About 5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium

5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium (PubChem CID 158701175) has the molecular formula C39H53FN2O7 and a molecular weight of 680.86 g/mol. Its IUPAC name is 5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium.

Molecular Properties

Compound Name5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
PubChem CID158701175
Molecular FormulaC39H53FN2O7
Molecular Weight680.86 g/mol
Exact Mass680.38
IUPAC Name5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
SMILESCCCCCCN(Cc1ccc(F)c(C(=O)[O-])c1)c1ccc(C#Cc2ccc(CCCC)cc2)cc1.C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C32H36FNO2.C7H17NO5/c1-3-5-7-8-22-34(24-28-18-21-31(33)30(23-28)32(35)36)29-19-16-27(17-20-29)15-14-26-12-10-25(11-13-26)9-6-4-2;1-8-2-4(10)6(12)7(13)5(11)3-9/h10-13,16-21,23H,3-9,22,24H2,1-2H3,(H,35,36);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyIHOHZXPLUVDKKM-WZTVWXICSA-N
XLogP2.13
TPSA161.13 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.86
LogP ≤ 52.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?
The IUPAC name of 5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium (CID 158701175) is 5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium.
What is the SMILES notation for 5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?
The canonical SMILES for 5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium is CCCCCCN(Cc1ccc(F)c(C(=O)[O-])c1)c1ccc(C#Cc2ccc(CCCC)cc2)cc1.C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?
The InChIKey is IHOHZXPLUVDKKM-WZTVWXICSA-N. The full InChI is InChI=1S/C32H36FNO2.C7H17NO5/c1-3-5-7-8-22-34(24-28-18-21-31(33)30(23-28)32(35)36)29-19-16-27(17-20-29)15-14-26-12-10-25(11-13-26)9-6-4-2;1-8-2-4(10)6(12)7(13)5(11)3-9/h10-13,16-21,23H,3-9,22,24H2,1-2H3,(H,35,36);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of 5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?
5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium has a molecular weight of 680.86 g/mol, XLogP of 2.13, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium is sourced from PubChem (CID 158701175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).