[(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

C28H40Cl2N2O5 — CID 142747196

IUPAC[(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
SMILESCOc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CC/C(=N\OC(=O)CN(C)C)[C@@H]1C.Cl
InChIInChI=1S/C28H39ClN2O5.ClH/c1-17(9-11-21-26(34)22(16-32)19(3)25(29)27(21)35-8)13-14-28(5)18(2)10-12-23(20(28)4)30-36-24(33)15-31(6)7;/h9,13-14,16,18,20,34H,10-12,15H2,1-8H3;1H/b14-13+,17-9+,30-23+;/t18-,20+,28+;/m1./s1
InChIKeyYAGLPXQZKHZXCY-NTOCWYFPSA-N
MW555.54 g/mol
LogP6.18
Rot. Bonds9

About [(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

[(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 (PubChem CID 142747196) has the molecular formula C28H40Cl2N2O5 and a molecular weight of 555.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID142747196
Molecular FormulaC28H40Cl2N2O5
Molecular Weight555.54 g/mol
Exact Mass554.23
IUPAC Name[(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
SMILESCOc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CC/C(=N\OC(=O)CN(C)C)[C@@H]1C.Cl
InChIInChI=1S/C28H39ClN2O5.ClH/c1-17(9-11-21-26(34)22(16-32)19(3)25(29)27(21)35-8)13-14-28(5)18(2)10-12-23(20(28)4)30-36-24(33)15-31(6)7;/h9,13-14,16,18,20,34H,10-12,15H2,1-8H3;1H/b14-13+,17-9+,30-23+;/t18-,20+,28+;/m1./s1
InChIKeyYAGLPXQZKHZXCY-NTOCWYFPSA-N
XLogP6.18
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CC/C(=N\OC(=O)CN(C)C)[C@@H]1C.Cl.
What is the InChIKey of [(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?
The InChIKey is YAGLPXQZKHZXCY-NTOCWYFPSA-N. The full InChI is InChI=1S/C28H39ClN2O5.ClH/c1-17(9-11-21-26(34)22(16-32)19(3)25(29)27(21)35-8)13-14-28(5)18(2)10-12-23(20(28)4)30-36-24(33)15-31(6)7;/h9,13-14,16,18,20,34H,10-12,15H2,1-8H3;1H/b14-13+,17-9+,30-23+;/t18-,20+,28+;/m1./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 555.54 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 142747196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).