1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid

C27H28BrNO4 — CID 4030407

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(Br)c(C(c2ccc(-c3ccccc3)cc2)N2CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C27H28BrNO4/c1-32-24-16-21(22(28)17-25(24)33-2)26(29-15-7-6-10-23(29)27(30)31)20-13-11-19(12-14-20)18-8-4-3-5-9-18/h3-5,8-9,11-14,16-17,23,26H,6-7,10,15H2,1-2H3,(H,30,31)
InChIKeyBDFBKLIZYQQIIJ-UHFFFAOYSA-N
MW510.43 g/mol
LogP6.16
Rot. Bonds7

About 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid

1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4030407) has the molecular formula C27H28BrNO4 and a molecular weight of 510.43 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4030407
Molecular FormulaC27H28BrNO4
Molecular Weight510.43 g/mol
Exact Mass509.12
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(Br)c(C(c2ccc(-c3ccccc3)cc2)N2CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C27H28BrNO4/c1-32-24-16-21(22(28)17-25(24)33-2)26(29-15-7-6-10-23(29)27(30)31)20-13-11-19(12-14-20)18-8-4-3-5-9-18/h3-5,8-9,11-14,16-17,23,26H,6-7,10,15H2,1-2H3,(H,30,31)
InChIKeyBDFBKLIZYQQIIJ-UHFFFAOYSA-N
XLogP6.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4268195
1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
CID 3408594
1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5212378
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3880673
1-[(2,5-dimethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4009296
1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5031430
1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4645105
1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3933710
1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4600263
1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4005342
1-[(3-fluoro-4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 4202858
1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4683432

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid (CID 4030407) is 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid is COc1cc(Br)c(C(c2ccc(-c3ccccc3)cc2)N2CCCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is BDFBKLIZYQQIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrNO4/c1-32-24-16-21(22(28)17-25(24)33-2)26(29-15-7-6-10-23(29)27(30)31)20-13-11-19(12-14-20)18-8-4-3-5-9-18/h3-5,8-9,11-14,16-17,23,26H,6-7,10,15H2,1-2H3,(H,30,31).
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 510.43 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4030407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).