[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate

C26H25Cl2NO5 — CID 141230430

IUPAC[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate
SMILESCOc1ccc(C(Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(O)cc2)cc1OC1CCCC1
InChIInChI=1S/C26H25Cl2NO5/c1-32-23-11-8-17(12-25(23)33-19-4-2-3-5-19)24(13-20-21(27)14-29-15-22(20)28)34-26(31)16-6-9-18(30)10-7-16/h6-12,14-15,19,24,30H,2-5,13H2,1H3
InChIKeyKXTRPLGYSZUXNG-UHFFFAOYSA-N
MW502.39 g/mol
LogP6.56
Rot. Bonds8

About [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate

[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate (PubChem CID 141230430) has the molecular formula C26H25Cl2NO5 and a molecular weight of 502.39 g/mol. Its IUPAC name is [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate
PubChem CID141230430
Molecular FormulaC26H25Cl2NO5
Molecular Weight502.39 g/mol
Exact Mass501.11
IUPAC Name[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate
SMILESCOc1ccc(C(Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(O)cc2)cc1OC1CCCC1
InChIInChI=1S/C26H25Cl2NO5/c1-32-23-11-8-17(12-25(23)33-19-4-2-3-5-19)24(13-20-21(27)14-29-15-22(20)28)34-26(31)16-6-9-18(30)10-7-16/h6-12,14-15,19,24,30H,2-5,13H2,1H3
InChIKeyKXTRPLGYSZUXNG-UHFFFAOYSA-N
XLogP6.56
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.39
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate
CID 140642777
[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 4-aminobenzoate
CID 118519496
[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-[(3-hydroxy-2-methylanilino)methyl]benzoate
CID 90193502
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-(difluoromethyl)anilino]methyl]benzoate
CID 90193501
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,6-dihydroxyanilino]methyl]benzoate
CID 129174231
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-formylthiophene-2-carboxylate
CID 118135484
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate
CID 90192446
3,5-dichloro-4-[(3-cyclopentyloxy-4-methoxyphenoxy)methyl]pyridine
CID 21187965
[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 89460047
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoro-6-hydroxyanilino]methyl]benzoate
CID 90193561
[(1R)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]benzoate
CID 90186580

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate?
The IUPAC name of [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate (CID 141230430) is [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate.
What is the SMILES notation for [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate?
The canonical SMILES for [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate is COc1ccc(C(Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(O)cc2)cc1OC1CCCC1.
What is the InChIKey of [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate?
The InChIKey is KXTRPLGYSZUXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2NO5/c1-32-23-11-8-17(12-25(23)33-19-4-2-3-5-19)24(13-20-21(27)14-29-15-22(20)28)34-26(31)16-6-9-18(30)10-7-16/h6-12,14-15,19,24,30H,2-5,13H2,1H3.
What are the key properties of [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate?
[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate has a molecular weight of 502.39 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-hydroxybenzoate is sourced from PubChem (CID 141230430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).