2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide

C46H69NO13 — CID 101371719

IUPAC2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCC)cc3)c(OCCOCCOCCOCCOCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)cc1
InChIInChI=1S/C46H69NO13/c1-3-5-7-9-21-58-38-16-11-35(12-17-38)37-15-20-40(36-13-18-39(19-14-36)59-22-10-8-6-4-2)43(31-37)60-30-29-56-26-25-54-23-24-55-27-28-57-34-44(51)47-32-41(49)45(52)46(53)42(50)33-48/h11-20,31,41-42,45-46,48-50,52-53H,3-10,21-30,32-34H2,1-2H3,(H,47,51)/t41-,42+,45+,46+/m0/s1
InChIKeyQQPGHCYNEVGFFI-QQEKSHBHSA-N
MW844.05 g/mol
LogP4.94
Rot. Bonds35

About 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide

2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide (PubChem CID 101371719) has the molecular formula C46H69NO13 and a molecular weight of 844.05 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
PubChem CID101371719
Molecular FormulaC46H69NO13
Molecular Weight844.05 g/mol
Exact Mass843.48
IUPAC Name2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCC)cc3)c(OCCOCCOCCOCCOCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)cc1
InChIInChI=1S/C46H69NO13/c1-3-5-7-9-21-58-38-16-11-35(12-17-38)37-15-20-40(36-13-18-39(19-14-36)59-22-10-8-6-4-2)43(31-37)60-30-29-56-26-25-54-23-24-55-27-28-57-34-44(51)47-32-41(49)45(52)46(53)42(50)33-48/h11-20,31,41-42,45-46,48-50,52-53H,3-10,21-30,32-34H2,1-2H3,(H,47,51)/t41-,42+,45+,46+/m0/s1
InChIKeyQQPGHCYNEVGFFI-QQEKSHBHSA-N
XLogP4.94
TPSA194.86 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.05
LogP ≤ 54.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide with MolForge

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Related Compounds

N-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
CID 101380385
2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101371720
(3-octoxy-4-phenylphenyl) 4-heptoxybenzoate
CID 139630233
N-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide
CID 170831241
6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol
CID 175039326
2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol
CID 70414830
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
11-[2,5-bis(4-heptylphenyl)phenoxy]undecylphosphonic acid
CID 155794540
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine
CID 138570577

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide (CID 101371719) is 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide is CCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCC)cc3)c(OCCOCCOCCOCCOCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)cc1.
What is the InChIKey of 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
The InChIKey is QQPGHCYNEVGFFI-QQEKSHBHSA-N. The full InChI is InChI=1S/C46H69NO13/c1-3-5-7-9-21-58-38-16-11-35(12-17-38)37-15-20-40(36-13-18-39(19-14-36)59-22-10-8-6-4-2)43(31-37)60-30-29-56-26-25-54-23-24-55-27-28-57-34-44(51)47-32-41(49)45(52)46(53)42(50)33-48/h11-20,31,41-42,45-46,48-50,52-53H,3-10,21-30,32-34H2,1-2H3,(H,47,51)/t41-,42+,45+,46+/m0/s1.
What are the key properties of 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide has a molecular weight of 844.05 g/mol, XLogP of 4.94, 35 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide is sourced from PubChem (CID 101371719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).