1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid

C21H22Cl3NO3 — CID 3266859

IUPAC1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(Cl)cc1C(c1ccc(Cl)cc1Cl)N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H22Cl3NO3/c1-2-28-19-6-4-14(22)11-17(19)20(16-5-3-15(23)12-18(16)24)25-9-7-13(8-10-25)21(26)27/h3-6,11-13,20H,2,7-10H2,1H3,(H,26,27)
InChIKeyUUTXVCRMUNCRMJ-UHFFFAOYSA-N
MW442.77 g/mol
LogP5.93
Rot. Bonds6

About 1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid

1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3266859) has the molecular formula C21H22Cl3NO3 and a molecular weight of 442.77 g/mol. Its IUPAC name is 1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3266859
Molecular FormulaC21H22Cl3NO3
Molecular Weight442.77 g/mol
Exact Mass441.07
IUPAC Name1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(Cl)cc1C(c1ccc(Cl)cc1Cl)N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H22Cl3NO3/c1-2-28-19-6-4-14(22)11-17(19)20(16-5-3-15(23)12-18(16)24)25-9-7-13(8-10-25)21(26)27/h3-6,11-13,20H,2,7-10H2,1H3,(H,26,27)
InChIKeyUUTXVCRMUNCRMJ-UHFFFAOYSA-N
XLogP5.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5021326
1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3414870
1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4008123
1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3964114
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662189
1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662193
1-[(5-chloro-2-methoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4620642
1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4267034
1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid
CID 3945055
1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3398216
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561006
1-[(5-chloro-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4007613

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid (CID 3266859) is 1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid is CCOc1ccc(Cl)cc1C(c1ccc(Cl)cc1Cl)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is UUTXVCRMUNCRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3NO3/c1-2-28-19-6-4-14(22)11-17(19)20(16-5-3-15(23)12-18(16)24)25-9-7-13(8-10-25)21(26)27/h3-6,11-13,20H,2,7-10H2,1H3,(H,26,27).
What are the key properties of 1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid?
1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 442.77 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3266859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).