1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid

C28H31NO5 — CID 5212471

IUPAC1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2ccc(-c3ccccc3)cc2)N2CCCC(C(=O)O)C2)c(OC)c1OC
InChIInChI=1S/C28H31NO5/c1-32-24-16-15-23(26(33-2)27(24)34-3)25(29-17-7-10-22(18-29)28(30)31)21-13-11-20(12-14-21)19-8-5-4-6-9-19/h4-6,8-9,11-16,22,25H,7,10,17-18H2,1-3H3,(H,30,31)
InChIKeyXBVSOINIGYCHTF-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.27
Rot. Bonds8

About 1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 5212471) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID5212471
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2ccc(-c3ccccc3)cc2)N2CCCC(C(=O)O)C2)c(OC)c1OC
InChIInChI=1S/C28H31NO5/c1-32-24-16-15-23(26(33-2)27(24)34-3)25(29-17-7-10-22(18-29)28(30)31)21-13-11-20(12-14-21)19-8-5-4-6-9-19/h4-6,8-9,11-16,22,25H,7,10,17-18H2,1-3H3,(H,30,31)
InChIKeyXBVSOINIGYCHTF-UHFFFAOYSA-N
XLogP5.27
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3921814
1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 4654889
1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272913
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428
1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5039045
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(4-methoxyphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3524719
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4528845
1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5135598

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 5212471) is 1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1ccc(C(c2ccc(-c3ccccc3)cc2)N2CCCC(C(=O)O)C2)c(OC)c1OC.
What is the InChIKey of 1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is XBVSOINIGYCHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-32-24-16-15-23(26(33-2)27(24)34-3)25(29-17-7-10-22(18-29)28(30)31)21-13-11-20(12-14-21)19-8-5-4-6-9-19/h4-6,8-9,11-16,22,25H,7,10,17-18H2,1-3H3,(H,30,31).
What are the key properties of 1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 461.56 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 5212471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).