1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid

C26H27NO3 — CID 5219331

IUPAC1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccc(-c3ccccc3)cc2)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C26H27NO3/c1-2-30-23-16-14-22(15-17-23)25(27-18-6-9-24(27)26(28)29)21-12-10-20(11-13-21)19-7-4-3-5-8-19/h3-5,7-8,10-17,24-25H,2,6,9,18H2,1H3,(H,28,29)
InChIKeyNZLSKHQSHKKUOM-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.39
Rot. Bonds7

About 1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 5219331) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID5219331
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccc(-c3ccccc3)cc2)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C26H27NO3/c1-2-30-23-16-14-22(15-17-23)25(27-18-6-9-24(27)26(28)29)21-12-10-20(11-13-21)19-7-4-3-5-8-19/h3-5,7-8,10-17,24-25H,2,6,9,18H2,1H3,(H,28,29)
InChIKeyNZLSKHQSHKKUOM-UHFFFAOYSA-N
XLogP5.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4291092
1-[(4-chlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3315403
1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949622
1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4557631
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3290695
1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3593709
1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727
1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5186869
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4009536
1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4023938

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 5219331) is 1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid is CCOc1ccc(C(c2ccc(-c3ccccc3)cc2)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NZLSKHQSHKKUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-2-30-23-16-14-22(15-17-23)25(27-18-6-9-24(27)26(28)29)21-12-10-20(11-13-21)19-7-4-3-5-8-19/h3-5,7-8,10-17,24-25H,2,6,9,18H2,1H3,(H,28,29).
What are the key properties of 1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 401.51 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5219331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).