[1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate

C26H28Cl2N2O5 — CID 91900346

IUPAC[1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate
SMILESCc1cc(O)n(-c2ccccc2C(=O)OCC2CCCN(CCOc3ccc(Cl)c(Cl)c3)C2)c1O
InChIInChI=1S/C26H28Cl2N2O5/c1-17-13-24(31)30(25(17)32)23-7-3-2-6-20(23)26(33)35-16-18-5-4-10-29(15-18)11-12-34-19-8-9-21(27)22(28)14-19/h2-3,6-9,13-14,18,31-32H,4-5,10-12,15-16H2,1H3
InChIKeyNOTGYUHQXUTERI-UHFFFAOYSA-N
MW519.43 g/mol
LogP5.45
Rot. Bonds8

About [1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate

[1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate (PubChem CID 91900346) has the molecular formula C26H28Cl2N2O5 and a molecular weight of 519.43 g/mol. Its IUPAC name is [1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate
PubChem CID91900346
Molecular FormulaC26H28Cl2N2O5
Molecular Weight519.43 g/mol
Exact Mass518.14
IUPAC Name[1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate
SMILESCc1cc(O)n(-c2ccccc2C(=O)OCC2CCCN(CCOc3ccc(Cl)c(Cl)c3)C2)c1O
InChIInChI=1S/C26H28Cl2N2O5/c1-17-13-24(31)30(25(17)32)23-7-3-2-6-20(23)26(33)35-16-18-5-4-10-29(15-18)11-12-34-19-8-9-21(27)22(28)14-19/h2-3,6-9,13-14,18,31-32H,4-5,10-12,15-16H2,1H3
InChIKeyNOTGYUHQXUTERI-UHFFFAOYSA-N
XLogP5.45
TPSA84.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate with MolForge

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Related Compounds

[(3R)-1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate
CID 91900363
[1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 57392656
[1-[5-(4-methoxyphenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 57392655
1-[2-[2-(3-ethylpiperidin-1-yl)ethoxy]phenyl]ethanone
CID 43433400
(1-ethylpiperidin-3-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 134865858
2-[1-[2-(4-methoxyphenoxy)ethyl]piperidin-3-yl]acetic acid
CID 62689445
3-[2-(3-aminopiperidin-1-yl)ethoxy]benzoic acid
CID 61403557
1-[2-(4-amino-3-methylphenoxy)ethyl]piperidine-3-carboxylic acid
CID 82162790
ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate
CID 27186879
2-[(3S)-1-[2-(3-methylphenoxy)ethyl]piperidin-3-yl]ethanol
CID 94409239
methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
CID 79037643
[1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]methanol
CID 60645197

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate?
The IUPAC name of [1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate (CID 91900346) is [1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate.
What is the SMILES notation for [1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate?
The canonical SMILES for [1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate is Cc1cc(O)n(-c2ccccc2C(=O)OCC2CCCN(CCOc3ccc(Cl)c(Cl)c3)C2)c1O.
What is the InChIKey of [1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate?
The InChIKey is NOTGYUHQXUTERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O5/c1-17-13-24(31)30(25(17)32)23-7-3-2-6-20(23)26(33)35-16-18-5-4-10-29(15-18)11-12-34-19-8-9-21(27)22(28)14-19/h2-3,6-9,13-14,18,31-32H,4-5,10-12,15-16H2,1H3.
What are the key properties of [1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate?
[1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate has a molecular weight of 519.43 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3,4-dichlorophenoxy)ethyl]piperidin-3-yl]methyl 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)benzoate is sourced from PubChem (CID 91900346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).