1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid

C33H33NO4 — CID 3384349

IUPAC1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C(c2ccc(-c3ccccc3)cc2)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C33H33NO4/c1-37-31-21-28(18-19-30(31)38-23-24-9-4-2-5-10-24)32(34-20-8-13-29(22-34)33(35)36)27-16-14-26(15-17-27)25-11-6-3-7-12-25/h2-7,9-12,14-19,21,29,32H,8,13,20,22-23H2,1H3,(H,35,36)
InChIKeyVQGICXRYDLHVHK-UHFFFAOYSA-N
MW507.63 g/mol
LogP6.83
Rot. Bonds9

About 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid

1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3384349) has the molecular formula C33H33NO4 and a molecular weight of 507.63 g/mol. Its IUPAC name is 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3384349
Molecular FormulaC33H33NO4
Molecular Weight507.63 g/mol
Exact Mass507.24
IUPAC Name1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C(c2ccc(-c3ccccc3)cc2)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C33H33NO4/c1-37-31-21-28(18-19-30(31)38-23-24-9-4-2-5-10-24)32(34-20-8-13-29(22-34)33(35)36)27-16-14-26(15-17-27)25-11-6-3-7-12-25/h2-7,9-12,14-19,21,29,32H,8,13,20,22-23H2,1H3,(H,35,36)
InChIKeyVQGICXRYDLHVHK-UHFFFAOYSA-N
XLogP6.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxy-4-phenylmethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3887365
1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
CID 4045952
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3874488
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 4992968
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3279409
1-[(4-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3921814
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4028795
1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992513
1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3420287

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid (CID 3384349) is 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid is COc1cc(C(c2ccc(-c3ccccc3)cc2)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is VQGICXRYDLHVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO4/c1-37-31-21-28(18-19-30(31)38-23-24-9-4-2-5-10-24)32(34-20-8-13-29(22-34)33(35)36)27-16-14-26(15-17-27)25-11-6-3-7-12-25/h2-7,9-12,14-19,21,29,32H,8,13,20,22-23H2,1H3,(H,35,36).
What are the key properties of 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid?
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 507.63 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3384349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).