2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide

C26H35ClN2O4 — CID 135544315

IUPAC2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide
SMILESCOc1c(Cl)c(C)c(/C=N/CC(N)=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C26H35ClN2O4/c1-15(11-12-26(5)16(2)8-10-21(30)18(26)4)7-9-19-24(32)20(13-29-14-22(28)31)17(3)23(27)25(19)33-6/h7,11-13,16,18,32H,8-10,14H2,1-6H3,(H2,28,31)/b12-11+,15-7+,29-13+/t16-,18+,26+/m1/s1
InChIKeyTZNNLGJVAPMMPV-FUACYCRLSA-N
MW475.03 g/mol
LogP4.95
Rot. Bonds8

About 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide

2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide (PubChem CID 135544315) has the molecular formula C26H35ClN2O4 and a molecular weight of 475.03 g/mol. Its IUPAC name is 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide
PubChem CID135544315
Molecular FormulaC26H35ClN2O4
Molecular Weight475.03 g/mol
Exact Mass474.23
IUPAC Name2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide
SMILESCOc1c(Cl)c(C)c(/C=N/CC(N)=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C26H35ClN2O4/c1-15(11-12-26(5)16(2)8-10-21(30)18(26)4)7-9-19-24(32)20(13-29-14-22(28)31)17(3)23(27)25(19)33-6/h7,11-13,16,18,32H,8-10,14H2,1-6H3,(H2,28,31)/b12-11+,15-7+,29-13+/t16-,18+,26+/m1/s1
InChIKeyTZNNLGJVAPMMPV-FUACYCRLSA-N
XLogP4.95
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.03
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide with MolForge

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Related Compounds

2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid
CID 135430411
ethyl 2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-(hydroxymethyliminomethyl)-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetate
CID 172986871
5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde
CID 163186888
N-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide
CID 155076213
2-[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-3-[(E)-hydroxyiminomethyl]-6-methoxy-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino]oxyacetic acid
CID 137315853
4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid
CID 10117298
[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-4-carboxylate
CID 11027613
4-chloro-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3,6-dimethoxy-5-methylphenol
CID 162475648
[(E)-[(2R,3R,4R)-3-[(1E,3E)-5-(5-chloro-3-formyl-2-hydroxy-6-methoxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]amino] 2-(dimethylamino)acetate;hydrochloride
CID 142747196
4-chloro-2-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-3-methoxy-5-methylphenol
CID 155602306
4-chloro-2-(hydroxymethyliminomethyl)-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]phenol
CID 172945960
4-chloro-2-[(2E,4E)-5-[(1R,2R,5E)-5-hydroxyimino-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxyiminomethyl]-3-methoxy-5-methylphenol
CID 172916443

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide (CID 135544315) is 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide is COc1c(Cl)c(C)c(/C=N/CC(N)=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C.
What is the InChIKey of 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide?
The InChIKey is TZNNLGJVAPMMPV-FUACYCRLSA-N. The full InChI is InChI=1S/C26H35ClN2O4/c1-15(11-12-26(5)16(2)8-10-21(30)18(26)4)7-9-19-24(32)20(13-29-14-22(28)31)17(3)23(27)25(19)33-6/h7,11-13,16,18,32H,8-10,14H2,1-6H3,(H2,28,31)/b12-11+,15-7+,29-13+/t16-,18+,26+/m1/s1.
What are the key properties of 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide?
2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide has a molecular weight of 475.03 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 135544315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).