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

C24H23Cl2NO6 — CID 157469619

IUPAC[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)Cc2ccc(C=O)cc2)cc1OC.[OH-]
InChIInChI=1S/C24H21Cl2NO5.H2O/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;1H2/t22-;/m0./s1
InChIKeyPFIPVVUQQBFCCY-FTBISJDPSA-N
MW492.36 g/mol
LogP4.53
Rot. Bonds9

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

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide (PubChem CID 157469619) has the molecular formula C24H23Cl2NO6 and a molecular weight of 492.36 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide.

Molecular Properties

Compound Name[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide
PubChem CID157469619
Molecular FormulaC24H23Cl2NO6
Molecular Weight492.36 g/mol
Exact Mass491.09
IUPAC Name[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)Cc2ccc(C=O)cc2)cc1OC.[OH-]
InChIInChI=1S/C24H21Cl2NO5.H2O/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;1H2/t22-;/m0./s1
InChIKeyPFIPVVUQQBFCCY-FTBISJDPSA-N
XLogP4.53
TPSA105.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] 4-(3-formylphenyl)benzoate hydroxide
CID 162336462
[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate
CID 140642777
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] cyclobutanecarboxylate hydroxide
CID 159252663
[(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate
CID 144971175
[(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] 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 140605746
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(2-chloro-5-hydroxyanilino)methyl]benzoate hydroxide
CID 161408682
[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] propanoate
CID 118135472
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetate hydroxide
CID 158416772
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate
CID 140787463
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate
CID 118135484

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide?
The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide (CID 157469619) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide.
What is the SMILES notation for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide?
The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)Cc2ccc(C=O)cc2)cc1OC.[OH-].
What is the InChIKey of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide?
The InChIKey is PFIPVVUQQBFCCY-FTBISJDPSA-N. The full InChI is InChI=1S/C24H21Cl2NO5.H2O/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;1H2/t22-;/m0./s1.
What are the key properties of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide?
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide has a molecular weight of 492.36 g/mol, XLogP of 4.53, 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-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide is sourced from PubChem (CID 157469619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).