[(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate

C24H24Cl2NO5+ — CID 144971175

IUPAC[(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate
SMILESCOc1ccc([C@H](CC2=C(Cl)C[NH2+]C=C2Cl)OC(=O)Cc2ccc(C=O)cc2)cc1OC
InChIInChI=1S/C24H23Cl2NO5/c1-30-21-8-7-17(10-23(21)31-2)22(11-18-19(25)12-27-13-20(18)26)32-24(29)9-15-3-5-16(14-28)6-4-15/h3-8,10,12,14,22,27H,9,11,13H2,1-2H3/p+1/t22-/m0/s1
InChIKeyHIBDGNWIRZZMHW-QFIPXVFZSA-O
MW477.36 g/mol
LogP3.88
Rot. Bonds9

About [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate

[(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate (PubChem CID 144971175) has the molecular formula C24H24Cl2NO5+ and a molecular weight of 477.36 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate.

Molecular Properties

Compound Name[(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate
PubChem CID144971175
Molecular FormulaC24H24Cl2NO5+
Molecular Weight477.36 g/mol
Exact Mass476.10
IUPAC Name[(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate
SMILESCOc1ccc([C@H](CC2=C(Cl)C[NH2+]C=C2Cl)OC(=O)Cc2ccc(C=O)cc2)cc1OC
InChIInChI=1S/C24H23Cl2NO5/c1-30-21-8-7-17(10-23(21)31-2)22(11-18-19(25)12-27-13-20(18)26)32-24(29)9-15-3-5-16(14-28)6-4-15/h3-8,10,12,14,22,27H,9,11,13H2,1-2H3/p+1/t22-/m0/s1
InChIKeyHIBDGNWIRZZMHW-QFIPXVFZSA-O
XLogP3.88
TPSA78.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate
CID 118565475
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide
CID 157469619
[(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate
CID 144638653
[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate
CID 140642777
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate
CID 118135484
[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] propanoate
CID 118135472
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 140642598
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide
CID 162336462
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] cyclobutanecarboxylate hydroxide
CID 159252663
(5-formyl-2-methoxyphenyl) 2-chloroacetate
CID 592476
2-(4-chlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329407
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 140605746

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate?
The IUPAC name of [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate (CID 144971175) is [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate.
What is the SMILES notation for [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate?
The canonical SMILES for [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate is COc1ccc([C@H](CC2=C(Cl)C[NH2+]C=C2Cl)OC(=O)Cc2ccc(C=O)cc2)cc1OC.
What is the InChIKey of [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate?
The InChIKey is HIBDGNWIRZZMHW-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H23Cl2NO5/c1-30-21-8-7-17(10-23(21)31-2)22(11-18-19(25)12-27-13-20(18)26)32-24(29)9-15-3-5-16(14-28)6-4-15/h3-8,10,12,14,22,27H,9,11,13H2,1-2H3/p+1/t22-/m0/s1.
What are the key properties of [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate?
[(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate has a molecular weight of 477.36 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate is sourced from PubChem (CID 144971175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).