4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid

C28H29NO4 — CID 140911738

IUPAC4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCC2CCN(C(=O)COc3ccccc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C28H29NO4/c30-27(20-33-26-9-5-4-8-25(26)23-6-2-1-3-7-23)29-18-16-22(17-19-29)11-10-21-12-14-24(15-13-21)28(31)32/h1-9,12-15,22H,10-11,16-20H2,(H,31,32)
InChIKeyXMMLKBIXWSYNDB-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.30
Rot. Bonds8

About 4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid

4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid (PubChem CID 140911738) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid
PubChem CID140911738
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCC2CCN(C(=O)COc3ccccc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C28H29NO4/c30-27(20-33-26-9-5-4-8-25(26)23-6-2-1-3-7-23)29-18-16-22(17-19-29)11-10-21-12-14-24(15-13-21)28(31)32/h1-9,12-15,22H,10-11,16-20H2,(H,31,32)
InChIKeyXMMLKBIXWSYNDB-UHFFFAOYSA-N
XLogP5.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911761
1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911747
1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911765
4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
CID 140911634
5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid
CID 140911842
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone
CID 140911943
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone
CID 140911670
1-(4-acetylpiperazin-1-yl)-2-(2-phenylphenoxy)ethanone
CID 35741660
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-[3-(trifluoromethoxy)phenyl]phenoxy]ethanone
CID 140911687
4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
CID 140911837
N,N-dimethyl-1-[2-(2-phenylphenoxy)acetyl]piperidine-4-carboxamide
CID 78779545
2-(2-phenylphenoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 46423310

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid (CID 140911738) is 4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCC2CCN(C(=O)COc3ccccc3-c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid?
The InChIKey is XMMLKBIXWSYNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c30-27(20-33-26-9-5-4-8-25(26)23-6-2-1-3-7-23)29-18-16-22(17-19-29)11-10-21-12-14-24(15-13-21)28(31)32/h1-9,12-15,22H,10-11,16-20H2,(H,31,32).
What are the key properties of 4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid?
4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid has a molecular weight of 443.54 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 140911738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).