4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]-1-formylpiperidine-2-carboxylic acid

C21H21Cl2NO5 — CID 87724664

IUPAC4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]-1-formylpiperidine-2-carboxylic acid
SMILESO=CN1CCC(COc2c(Cl)cc(OCc3ccccc3)cc2Cl)CC1C(=O)O
InChIInChI=1S/C21H21Cl2NO5/c22-17-9-16(28-11-14-4-2-1-3-5-14)10-18(23)20(17)29-12-15-6-7-24(13-25)19(8-15)21(26)27/h1-5,9-10,13,15,19H,6-8,11-12H2,(H,26,27)
InChIKeyAGGWLAXAKXQRNW-UHFFFAOYSA-N
MW438.31 g/mol
LogP4.27
Rot. Bonds8

About 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]-1-formylpiperidine-2-carboxylic acid

4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]-1-formylpiperidine-2-carboxylic acid (PubChem CID 87724664) has the molecular formula C21H21Cl2NO5 and a molecular weight of 438.31 g/mol. Its IUPAC name is 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]-1-formylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]-1-formylpiperidine-2-carboxylic acid
PubChem CID87724664
Molecular FormulaC21H21Cl2NO5
Molecular Weight438.31 g/mol
Exact Mass437.08
IUPAC Name4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]-1-formylpiperidine-2-carboxylic acid
SMILESO=CN1CCC(COc2c(Cl)cc(OCc3ccccc3)cc2Cl)CC1C(=O)O
InChIInChI=1S/C21H21Cl2NO5/c22-17-9-16(28-11-14-4-2-1-3-5-14)10-18(23)20(17)29-12-15-6-7-24(13-25)19(8-15)21(26)27/h1-5,9-10,13,15,19H,6-8,11-12H2,(H,26,27)
InChIKeyAGGWLAXAKXQRNW-UHFFFAOYSA-N
XLogP4.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]-1-formylpiperidine-2-carboxylic acid?
The IUPAC name of 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]-1-formylpiperidine-2-carboxylic acid (CID 87724664) is 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]-1-formylpiperidine-2-carboxylic acid.
What is the SMILES notation for 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]-1-formylpiperidine-2-carboxylic acid?
The canonical SMILES for 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]-1-formylpiperidine-2-carboxylic acid is O=CN1CCC(COc2c(Cl)cc(OCc3ccccc3)cc2Cl)CC1C(=O)O.
What is the InChIKey of 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]-1-formylpiperidine-2-carboxylic acid?
The InChIKey is AGGWLAXAKXQRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO5/c22-17-9-16(28-11-14-4-2-1-3-5-14)10-18(23)20(17)29-12-15-6-7-24(13-25)19(8-15)21(26)27/h1-5,9-10,13,15,19H,6-8,11-12H2,(H,26,27).
What are the key properties of 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]-1-formylpiperidine-2-carboxylic acid?
4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]-1-formylpiperidine-2-carboxylic acid has a molecular weight of 438.31 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]-1-formylpiperidine-2-carboxylic acid is sourced from PubChem (CID 87724664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).