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

C28H30FNO4 — CID 3874488

IUPAC1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(C(c2ccc(F)cc2)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C28H30FNO4/c1-2-33-26-17-22(12-15-25(26)34-19-20-7-4-3-5-8-20)27(21-10-13-24(29)14-11-21)30-16-6-9-23(18-30)28(31)32/h3-5,7-8,10-15,17,23,27H,2,6,9,16,18-19H2,1H3,(H,31,32)
InChIKeyPBJYGBMEDUAOOQ-UHFFFAOYSA-N
MW463.55 g/mol
LogP5.69
Rot. Bonds9

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

1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3874488) has the molecular formula C28H30FNO4 and a molecular weight of 463.55 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3874488
Molecular FormulaC28H30FNO4
Molecular Weight463.55 g/mol
Exact Mass463.22
IUPAC Name1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(C(c2ccc(F)cc2)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C28H30FNO4/c1-2-33-26-17-22(12-15-25(26)34-19-20-7-4-3-5-8-20)27(21-10-13-24(29)14-11-21)30-16-6-9-23(18-30)28(31)32/h3-5,7-8,10-15,17,23,27H,2,6,9,16,18-19H2,1H3,(H,31,32)
InChIKeyPBJYGBMEDUAOOQ-UHFFFAOYSA-N
XLogP5.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 4992968
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512
1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992513
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4211457
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-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4588207
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4611423
1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3671648

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid (CID 3874488) is 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid is CCOc1cc(C(c2ccc(F)cc2)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is PBJYGBMEDUAOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO4/c1-2-33-26-17-22(12-15-25(26)34-19-20-7-4-3-5-8-20)27(21-10-13-24(29)14-11-21)30-16-6-9-23(18-30)28(31)32/h3-5,7-8,10-15,17,23,27H,2,6,9,16,18-19H2,1H3,(H,31,32).
What are the key properties of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid?
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 463.55 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3874488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).