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

C24H21Cl2NO5 — CID 118565475

IUPAC[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)Cc2ccc(C=O)cc2)cc1OC
InChIInChI=1S/C24H21Cl2NO5/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/h3-8,10,12-14,22H,9,11H2,1-2H3/t22-/m0/s1
InChIKeyBUWLGPKZGTUZGI-QFIPXVFZSA-N
MW474.34 g/mol
LogP5.29
Rot. Bonds9

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

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate (PubChem CID 118565475) has the molecular formula C24H21Cl2NO5 and a molecular weight of 474.34 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate.

Molecular Properties

Compound Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate
PubChem CID118565475
Molecular FormulaC24H21Cl2NO5
Molecular Weight474.34 g/mol
Exact Mass473.08
IUPAC Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate
SMILESCOc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)Cc2ccc(C=O)cc2)cc1OC
InChIInChI=1S/C24H21Cl2NO5/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/h3-8,10,12-14,22H,9,11H2,1-2H3/t22-/m0/s1
InChIKeyBUWLGPKZGTUZGI-QFIPXVFZSA-N
XLogP5.29
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.34
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate with MolForge

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Related Compounds

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide
CID 157469619
[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] propanoate
CID 118135472
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate
CID 118135484
[(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate
CID 144971175
[2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate
CID 118135482
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate
CID 90193502
[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-[[3-(difluoromethyl)anilino]methyl]benzoate
CID 90193501
[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate
CID 141230430
[(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] (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 140642598
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate
CID 162591791

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate?
The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate (CID 118565475) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate.
What is the SMILES notation for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate?
The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)Cc2ccc(C=O)cc2)cc1OC.
What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate?
The InChIKey is BUWLGPKZGTUZGI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21Cl2NO5/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/h3-8,10,12-14,22H,9,11H2,1-2H3/t22-/m0/s1.
What are the key properties of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate?
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate has a molecular weight of 474.34 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate is sourced from PubChem (CID 118565475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).