[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate

C27H26Cl2NO5+ — CID 140642777

IUPAC[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate
SMILESCOc1ccc(C(Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(C=O)cc2)cc1OC1CCCC1
InChIInChI=1S/C27H25Cl2NO5/c1-33-24-11-10-19(12-26(24)34-20-4-2-3-5-20)25(13-21-22(28)14-30-15-23(21)29)35-27(32)18-8-6-17(16-31)7-9-18/h6-12,14-16,20,25H,2-5,13H2,1H3/p+1
InChIKeyVZVKERBZTMARDG-UHFFFAOYSA-O
MW515.41 g/mol
LogP6.09
Rot. Bonds9

About [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate

[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate (PubChem CID 140642777) has the molecular formula C27H26Cl2NO5+ and a molecular weight of 515.41 g/mol. Its IUPAC name is [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate
PubChem CID140642777
Molecular FormulaC27H26Cl2NO5+
Molecular Weight515.41 g/mol
Exact Mass514.12
IUPAC Name[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate
SMILESCOc1ccc(C(Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(C=O)cc2)cc1OC1CCCC1
InChIInChI=1S/C27H25Cl2NO5/c1-33-24-11-10-19(12-26(24)34-20-4-2-3-5-20)25(13-21-22(28)14-30-15-23(21)29)35-27(32)18-8-6-17(16-31)7-9-18/h6-12,14-16,20,25H,2-5,13H2,1H3/p+1
InChIKeyVZVKERBZTMARDG-UHFFFAOYSA-O
XLogP6.09
TPSA75.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.41
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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
[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-aminobenzoate
CID 118519496
[(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-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] cyclobutanecarboxylate hydroxide
CID 159252663
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 140642598
[(1S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]benzoate
CID 140642779
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-amino-4-methoxybenzoate
CID 140642646
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(2-chloro-5-hydroxyanilino)methyl]benzoate hydroxide
CID 161408682
[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
CID 140603638
[(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-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-methylanilino]methyl]benzoate
CID 140642810

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate?
The IUPAC name of [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate (CID 140642777) is [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate.
What is the SMILES notation for [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate?
The canonical SMILES for [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate is COc1ccc(C(Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(C=O)cc2)cc1OC1CCCC1.
What is the InChIKey of [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate?
The InChIKey is VZVKERBZTMARDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25Cl2NO5/c1-33-24-11-10-19(12-26(24)34-20-4-2-3-5-20)25(13-21-22(28)14-30-15-23(21)29)35-27(32)18-8-6-17(16-31)7-9-18/h6-12,14-16,20,25H,2-5,13H2,1H3/p+1.
What are the key properties of [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate?
[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate has a molecular weight of 515.41 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate is sourced from PubChem (CID 140642777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).