2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde

C22H23Cl2FN2O5 — CID 155086661

IUPAC2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde
SMILESCNc1cc(C(=O)N2CCC(O)(COc3ccc(Cl)cc3Cl)CC2)c(F)cc1OCC=O
InChIInChI=1S/C22H23Cl2FN2O5/c1-26-18-11-15(17(25)12-20(18)31-9-8-28)21(29)27-6-4-22(30,5-7-27)13-32-19-3-2-14(23)10-16(19)24/h2-3,8,10-12,26,30H,4-7,9,13H2,1H3
InChIKeyIMFFJNBAWMILTM-UHFFFAOYSA-N
MW485.34 g/mol
LogP3.80
Rot. Bonds8

About 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde

2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde (PubChem CID 155086661) has the molecular formula C22H23Cl2FN2O5 and a molecular weight of 485.34 g/mol. Its IUPAC name is 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde
PubChem CID155086661
Molecular FormulaC22H23Cl2FN2O5
Molecular Weight485.34 g/mol
Exact Mass484.10
IUPAC Name2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde
SMILESCNc1cc(C(=O)N2CCC(O)(COc3ccc(Cl)cc3Cl)CC2)c(F)cc1OCC=O
InChIInChI=1S/C22H23Cl2FN2O5/c1-26-18-11-15(17(25)12-20(18)31-9-8-28)21(29)27-6-4-22(30,5-7-27)13-32-19-3-2-14(23)10-16(19)24/h2-3,8,10-12,26,30H,4-7,9,13H2,1H3
InChIKeyIMFFJNBAWMILTM-UHFFFAOYSA-N
XLogP3.80
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde?
The IUPAC name of 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde (CID 155086661) is 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde.
What is the SMILES notation for 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde?
The canonical SMILES for 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde is CNc1cc(C(=O)N2CCC(O)(COc3ccc(Cl)cc3Cl)CC2)c(F)cc1OCC=O.
What is the InChIKey of 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde?
The InChIKey is IMFFJNBAWMILTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O5/c1-26-18-11-15(17(25)12-20(18)31-9-8-28)21(29)27-6-4-22(30,5-7-27)13-32-19-3-2-14(23)10-16(19)24/h2-3,8,10-12,26,30H,4-7,9,13H2,1H3.
What are the key properties of 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde?
2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde has a molecular weight of 485.34 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-5-fluoro-2-(methylamino)phenoxy]acetaldehyde is sourced from PubChem (CID 155086661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).