2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide

C45H59NO6 — CID 58721225

IUPAC2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide
SMILESCCCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCCCCCC)cc3)c(C(=O)NC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c2)cc1
InChIInChI=1S/C45H59NO6/c1-3-5-7-9-11-13-15-34-17-21-36(22-18-34)25-26-38-28-30-39(29-27-37-23-19-35(20-24-37)16-14-12-10-8-6-4-2)40(31-38)45(52)46-32-41(48)43(50)44(51)42(49)33-47/h17-24,28,30-31,41-44,47-51H,3-16,32-33H2,1-2H3,(H,46,52)/t41-,42-,43-,44+/m0/s1
InChIKeyDGOAOTZIEGYEBM-LNYMGSRYSA-N
MW709.97 g/mol
LogP6.46
Rot. Bonds21

About 2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide

2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide (PubChem CID 58721225) has the molecular formula C45H59NO6 and a molecular weight of 709.97 g/mol. Its IUPAC name is 2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide.

Molecular Properties

Compound Name2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide
PubChem CID58721225
Molecular FormulaC45H59NO6
Molecular Weight709.97 g/mol
Exact Mass709.43
IUPAC Name2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide
SMILESCCCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCCCCCC)cc3)c(C(=O)NC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c2)cc1
InChIInChI=1S/C45H59NO6/c1-3-5-7-9-11-13-15-34-17-21-36(22-18-34)25-26-38-28-30-39(29-27-37-23-19-35(20-24-37)16-14-12-10-8-6-4-2)40(31-38)45(52)46-32-41(48)43(50)44(51)42(49)33-47/h17-24,28,30-31,41-44,47-51H,3-16,32-33H2,1-2H3,(H,46,52)/t41-,42-,43-,44+/m0/s1
InChIKeyDGOAOTZIEGYEBM-LNYMGSRYSA-N
XLogP6.46
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.97
LogP ≤ 56.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 11607133
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
5-pentyl-2-(2-phenylethynyl)benzoic acid
CID 170556302
1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951
4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957953
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne
CID 101477743
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
The IUPAC name of 2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide (CID 58721225) is 2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide.
What is the SMILES notation for 2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
The canonical SMILES for 2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide is CCCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCCCCCC)cc3)c(C(=O)NC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c2)cc1.
What is the InChIKey of 2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
The InChIKey is DGOAOTZIEGYEBM-LNYMGSRYSA-N. The full InChI is InChI=1S/C45H59NO6/c1-3-5-7-9-11-13-15-34-17-21-36(22-18-34)25-26-38-28-30-39(29-27-37-23-19-35(20-24-37)16-14-12-10-8-6-4-2)40(31-38)45(52)46-32-41(48)43(50)44(51)42(49)33-47/h17-24,28,30-31,41-44,47-51H,3-16,32-33H2,1-2H3,(H,46,52)/t41-,42-,43-,44+/m0/s1.
What are the key properties of 2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide has a molecular weight of 709.97 g/mol, XLogP of 6.46, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide is sourced from PubChem (CID 58721225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).