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

C28H30BrNO4 — CID 4211457

IUPAC1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(C(c2ccccc2Br)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C28H30BrNO4/c1-2-33-26-17-21(14-15-25(26)34-19-20-9-4-3-5-10-20)27(23-12-6-7-13-24(23)29)30-16-8-11-22(18-30)28(31)32/h3-7,9-10,12-15,17,22,27H,2,8,11,16,18-19H2,1H3,(H,31,32)
InChIKeyKESBJTDZTZLXLP-UHFFFAOYSA-N
MW524.46 g/mol
LogP6.31
Rot. Bonds9

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

1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4211457) has the molecular formula C28H30BrNO4 and a molecular weight of 524.46 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4211457
Molecular FormulaC28H30BrNO4
Molecular Weight524.46 g/mol
Exact Mass523.14
IUPAC Name1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(C(c2ccccc2Br)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C28H30BrNO4/c1-2-33-26-17-21(14-15-25(26)34-19-20-9-4-3-5-10-20)27(23-12-6-7-13-24(23)29)30-16-8-11-22(18-30)28(31)32/h3-7,9-10,12-15,17,22,27H,2,8,11,16,18-19H2,1H3,(H,31,32)
InChIKeyKESBJTDZTZLXLP-UHFFFAOYSA-N
XLogP6.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 56.31
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-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992513
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)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3536032
1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4284023
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-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3735914

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 4211457) is 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is CCOc1cc(C(c2ccccc2Br)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is KESBJTDZTZLXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrNO4/c1-2-33-26-17-21(14-15-25(26)34-19-20-9-4-3-5-10-20)27(23-12-6-7-13-24(23)29)30-16-8-11-22(18-30)28(31)32/h3-7,9-10,12-15,17,22,27H,2,8,11,16,18-19H2,1H3,(H,31,32).
What are the key properties of 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 524.46 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4211457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).