(2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide

C23H27ClN2O8 — CID 129448300

IUPAC(2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)NN=Cc1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C23H27ClN2O8/c1-12-9-15(24)5-8-17(12)32-13(2)22(31)26-25-10-14-3-6-16(7-4-14)33-23-21(30)20(29)19(28)18(11-27)34-23/h3-10,13,18-21,23,27-30H,11H2,1-2H3,(H,26,31)/t13-,18-,19-,20+,21-,23+/m0/s1
InChIKeyWAELFWPRCUOKPX-HCJBIWLHSA-N
MW494.93 g/mol
LogP0.74
Rot. Bonds8

About (2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide

(2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide (PubChem CID 129448300) has the molecular formula C23H27ClN2O8 and a molecular weight of 494.93 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide
PubChem CID129448300
Molecular FormulaC23H27ClN2O8
Molecular Weight494.93 g/mol
Exact Mass494.15
IUPAC Name(2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)NN=Cc1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C23H27ClN2O8/c1-12-9-15(24)5-8-17(12)32-13(2)22(31)26-25-10-14-3-6-16(7-4-14)33-23-21(30)20(29)19(28)18(11-27)34-23/h3-10,13,18-21,23,27-30H,11H2,1-2H3,(H,26,31)/t13-,18-,19-,20+,21-,23+/m0/s1
InChIKeyWAELFWPRCUOKPX-HCJBIWLHSA-N
XLogP0.74
TPSA150.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

N-[(E)-(4-methylphenyl)methylideneamino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 118715887
(2S)-N-[(Z)-(5-bromofuran-2-yl)methylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
CID 5436558
[(Z)-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]thiourea
CID 45485923
2-phenyl-N-[(Z)-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]acetamide
CID 5435659
(2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136757836
(2R)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]propanamide
CID 7036505
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
(2R)-2-(4-chlorophenoxy)-N-[(4-methylphenyl)methylideneamino]propanamide
CID 903054
2-(4-chloro-2-methylphenoxy)-N-(heptylideneamino)propanamide
CID 4233087
(2S)-N-[(4-chlorophenyl)methylideneamino]-2-(3-methylphenoxy)propanamide
CID 727867
(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124897409
(2R,3R,4S,5R,6R)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162853406

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide (CID 129448300) is (2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide is Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NN=Cc1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide?
The InChIKey is WAELFWPRCUOKPX-HCJBIWLHSA-N. The full InChI is InChI=1S/C23H27ClN2O8/c1-12-9-15(24)5-8-17(12)32-13(2)22(31)26-25-10-14-3-6-16(7-4-14)33-23-21(30)20(29)19(28)18(11-27)34-23/h3-10,13,18-21,23,27-30H,11H2,1-2H3,(H,26,31)/t13-,18-,19-,20+,21-,23+/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide?
(2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide has a molecular weight of 494.93 g/mol, XLogP of 0.74, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-methylphenoxy)-N-[[4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylideneamino]propanamide is sourced from PubChem (CID 129448300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).