(4-methoxyphenyl)methyl 4-(3,4-dichlorophenyl)piperidine-4-carboxylate;oxalic acid

C22H23Cl2NO7 — CID 52942768

IUPAC(4-methoxyphenyl)methyl 4-(3,4-dichlorophenyl)piperidine-4-carboxylate;oxalic acid
SMILESCOc1ccc(COC(=O)C2(c3ccc(Cl)c(Cl)c3)CCNCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H21Cl2NO3.C2H2O4/c1-25-16-5-2-14(3-6-16)13-26-19(24)20(8-10-23-11-9-20)15-4-7-17(21)18(22)12-15;3-1(4)2(5)6/h2-7,12,23H,8-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyWTDGSAUHNPOZAQ-UHFFFAOYSA-N
MW484.33 g/mol
LogP3.52
Rot. Bonds5

About (4-methoxyphenyl)methyl 4-(3,4-dichlorophenyl)piperidine-4-carboxylate;oxalic acid

(4-methoxyphenyl)methyl 4-(3,4-dichlorophenyl)piperidine-4-carboxylate;oxalic acid (PubChem CID 52942768) has the molecular formula C22H23Cl2NO7 and a molecular weight of 484.33 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 4-(3,4-dichlorophenyl)piperidine-4-carboxylate;oxalic acid.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 4-(3,4-dichlorophenyl)piperidine-4-carboxylate;oxalic acid
PubChem CID52942768
Molecular FormulaC22H23Cl2NO7
Molecular Weight484.33 g/mol
Exact Mass483.09
IUPAC Name(4-methoxyphenyl)methyl 4-(3,4-dichlorophenyl)piperidine-4-carboxylate;oxalic acid
SMILESCOc1ccc(COC(=O)C2(c3ccc(Cl)c(Cl)c3)CCNCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H21Cl2NO3.C2H2O4/c1-25-16-5-2-14(3-6-16)13-26-19(24)20(8-10-23-11-9-20)15-4-7-17(21)18(22)12-15;3-1(4)2(5)6/h2-7,12,23H,8-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyWTDGSAUHNPOZAQ-UHFFFAOYSA-N
XLogP3.52
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 4-(3,4-dichlorophenyl)piperidine-4-carboxylate;oxalic acid?
The IUPAC name of (4-methoxyphenyl)methyl 4-(3,4-dichlorophenyl)piperidine-4-carboxylate;oxalic acid (CID 52942768) is (4-methoxyphenyl)methyl 4-(3,4-dichlorophenyl)piperidine-4-carboxylate;oxalic acid.
What is the SMILES notation for (4-methoxyphenyl)methyl 4-(3,4-dichlorophenyl)piperidine-4-carboxylate;oxalic acid?
The canonical SMILES for (4-methoxyphenyl)methyl 4-(3,4-dichlorophenyl)piperidine-4-carboxylate;oxalic acid is COc1ccc(COC(=O)C2(c3ccc(Cl)c(Cl)c3)CCNCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of (4-methoxyphenyl)methyl 4-(3,4-dichlorophenyl)piperidine-4-carboxylate;oxalic acid?
The InChIKey is WTDGSAUHNPOZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3.C2H2O4/c1-25-16-5-2-14(3-6-16)13-26-19(24)20(8-10-23-11-9-20)15-4-7-17(21)18(22)12-15;3-1(4)2(5)6/h2-7,12,23H,8-11,13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (4-methoxyphenyl)methyl 4-(3,4-dichlorophenyl)piperidine-4-carboxylate;oxalic acid?
(4-methoxyphenyl)methyl 4-(3,4-dichlorophenyl)piperidine-4-carboxylate;oxalic acid has a molecular weight of 484.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 4-(3,4-dichlorophenyl)piperidine-4-carboxylate;oxalic acid is sourced from PubChem (CID 52942768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).