1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid

C28H29Cl2NO4 — CID 4992513

IUPAC1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(C(c2cccc(Cl)c2Cl)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C28H29Cl2NO4/c1-2-34-25-16-20(13-14-24(25)35-18-19-8-4-3-5-9-19)27(22-11-6-12-23(29)26(22)30)31-15-7-10-21(17-31)28(32)33/h3-6,8-9,11-14,16,21,27H,2,7,10,15,17-18H2,1H3,(H,32,33)
InChIKeyHTCXDJXNMLJCJB-UHFFFAOYSA-N
MW514.45 g/mol
LogP6.86
Rot. Bonds9

About 1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4992513) has the molecular formula C28H29Cl2NO4 and a molecular weight of 514.45 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4992513
Molecular FormulaC28H29Cl2NO4
Molecular Weight514.45 g/mol
Exact Mass513.15
IUPAC Name1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(C(c2cccc(Cl)c2Cl)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C28H29Cl2NO4/c1-2-34-25-16-20(13-14-24(25)35-18-19-8-4-3-5-9-19)27(22-11-6-12-23(29)26(22)30)31-15-7-10-21(17-31)28(32)33/h3-6,8-9,11-14,16,21,27H,2,7,10,15,17-18H2,1H3,(H,32,33)
InChIKeyHTCXDJXNMLJCJB-UHFFFAOYSA-N
XLogP6.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 4992968
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4211457
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3874488
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4284023
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349
1-[phenyl-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4267257
1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3420287
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5023172
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4611423

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 4992513) is 1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is CCOc1cc(C(c2cccc(Cl)c2Cl)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is HTCXDJXNMLJCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2NO4/c1-2-34-25-16-20(13-14-24(25)35-18-19-8-4-3-5-9-19)27(22-11-6-12-23(29)26(22)30)31-15-7-10-21(17-31)28(32)33/h3-6,8-9,11-14,16,21,27H,2,7,10,15,17-18H2,1H3,(H,32,33).
What are the key properties of 1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 514.45 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4992513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).