2-(2,4-dichlorophenoxy)-N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]acetamide

C22H32Cl2N2O12 — CID 3610889

IUPAC2-(2,4-dichlorophenoxy)-N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NN=CC(O)C(O)C(COCC1OC(CO)C(O)C(O)C1O)C(O)CO
InChIInChI=1S/C22H32Cl2N2O12/c23-10-1-2-15(12(24)3-10)37-9-18(31)26-25-4-13(29)19(32)11(14(30)5-27)7-36-8-17-21(34)22(35)20(33)16(6-28)38-17/h1-4,11,13-14,16-17,19-22,27-30,32-35H,5-9H2,(H,26,31)
InChIKeyXDJXHIRYVPLSIO-UHFFFAOYSA-N
MW587.41 g/mol
LogP-2.98
Rot. Bonds14

About 2-(2,4-dichlorophenoxy)-N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]acetamide

2-(2,4-dichlorophenoxy)-N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]acetamide (PubChem CID 3610889) has the molecular formula C22H32Cl2N2O12 and a molecular weight of 587.41 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]acetamide
PubChem CID3610889
Molecular FormulaC22H32Cl2N2O12
Molecular Weight587.41 g/mol
Exact Mass586.13
IUPAC Name2-(2,4-dichlorophenoxy)-N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NN=CC(O)C(O)C(COCC1OC(CO)C(O)C(O)C1O)C(O)CO
InChIInChI=1S/C22H32Cl2N2O12/c23-10-1-2-15(12(24)3-10)37-9-18(31)26-25-4-13(29)19(32)11(14(30)5-27)7-36-8-17-21(34)22(35)20(33)16(6-28)38-17/h1-4,11,13-14,16-17,19-22,27-30,32-35H,5-9H2,(H,26,31)
InChIKeyXDJXHIRYVPLSIO-UHFFFAOYSA-N
XLogP-2.98
TPSA230.99 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.41
LogP ≤ 5-2.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]acetamide
CID 3420538
2-(2,4-dichlorophenoxy)-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 667961
N-[(E)-benzylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 6870666
(4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid
CID 142774561
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 595733
2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 135479458
(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124897409
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 135559947
N-[(E)-(4-cyanophenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 5348553
2-(2,4-dichlorophenoxy)-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 6870038
N-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 7332440
2-(2,4-dichlorophenoxy)-N-[(Z)-(4-hydroxy-3-iodophenyl)methylideneamino]acetamide
CID 136718750

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]acetamide (CID 3610889) is 2-(2,4-dichlorophenoxy)-N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]acetamide is O=C(COc1ccc(Cl)cc1Cl)NN=CC(O)C(O)C(COCC1OC(CO)C(O)C(O)C1O)C(O)CO.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]acetamide?
The InChIKey is XDJXHIRYVPLSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2N2O12/c23-10-1-2-15(12(24)3-10)37-9-18(31)26-25-4-13(29)19(32)11(14(30)5-27)7-36-8-17-21(34)22(35)20(33)16(6-28)38-17/h1-4,11,13-14,16-17,19-22,27-30,32-35H,5-9H2,(H,26,31).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]acetamide?
2-(2,4-dichlorophenoxy)-N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]acetamide has a molecular weight of 587.41 g/mol, XLogP of -2.98, 14 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]acetamide is sourced from PubChem (CID 3610889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).