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

C44H65NO12 — CID 101380385

IUPACN-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCC)cc3)c(OCCOCCOCCON(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)=O)c2)cc1
InChIInChI=1S/C44H65NO12/c1-4-6-8-10-22-54-37-17-12-34(13-18-37)36-16-21-39(35-14-19-38(20-15-35)55-23-11-9-7-5-2)42(30-36)56-28-26-52-24-25-53-27-29-57-45(33(3)47)31-40(48)43(50)44(51)41(49)32-46/h12-21,30,40-41,43-44,46,48-51H,4-11,22-29,31-32H2,1-3H3/t40-,41+,43+,44+/m0/s1
InChIKeyCAHBLZIEQZTGDE-UADWQJJCSA-N
MW800.00 g/mol
LogP5.57
Rot. Bonds31

About 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

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 (PubChem CID 101380385) has the molecular formula C44H65NO12 and a molecular weight of 800.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
PubChem CID101380385
Molecular FormulaC44H65NO12
Molecular Weight800.00 g/mol
Exact Mass799.45
IUPAC NameN-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCC)cc3)c(OCCOCCOCCON(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)=O)c2)cc1
InChIInChI=1S/C44H65NO12/c1-4-6-8-10-22-54-37-17-12-34(13-18-37)36-16-21-39(35-14-19-38(20-15-35)55-23-11-9-7-5-2)42(30-36)56-28-26-52-24-25-53-27-29-57-45(33(3)47)31-40(48)43(50)44(51)41(49)32-46/h12-21,30,40-41,43-44,46,48-51H,4-11,22-29,31-32H2,1-3H3/t40-,41+,43+,44+/m0/s1
InChIKeyCAHBLZIEQZTGDE-UADWQJJCSA-N
XLogP5.57
TPSA176.84 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.00
LogP ≤ 55.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101371720
3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
CID 102070035
6-[(4-nonoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol
CID 175039326
2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol
CID 70414830
tert-butyl-[3-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]propyl]carbamic acid
CID 155012530
2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-one
CID 171056031
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
(3-octoxy-4-phenylphenyl) 4-heptoxybenzoate
CID 139630233
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCC)cc3)c(OCCOCCOCCON(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)=O)c2)cc1.
What is the InChIKey of 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?
The InChIKey is CAHBLZIEQZTGDE-UADWQJJCSA-N. The full InChI is InChI=1S/C44H65NO12/c1-4-6-8-10-22-54-37-17-12-34(13-18-37)36-16-21-39(35-14-19-38(20-15-35)55-23-11-9-7-5-2)42(30-36)56-28-26-52-24-25-53-27-29-57-45(33(3)47)31-40(48)43(50)44(51)41(49)32-46/h12-21,30,40-41,43-44,46,48-51H,4-11,22-29,31-32H2,1-3H3/t40-,41+,43+,44+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 800.00 g/mol, XLogP of 5.57, 31 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101380385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).