2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid

C27H27NO5 — CID 58347900

IUPAC2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CC(=O)N1CCC(Oc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C27H27NO5/c29-26(18-21-8-4-5-9-25(21)27(30)31)28-16-14-24(15-17-28)33-23-12-10-22(11-13-23)32-19-20-6-2-1-3-7-20/h1-13,24H,14-19H2,(H,30,31)
InChIKeyLWHAQPTWPVKOIQ-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.58
Rot. Bonds8

About 2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid

2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid (PubChem CID 58347900) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid
PubChem CID58347900
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CC(=O)N1CCC(Oc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C27H27NO5/c29-26(18-21-8-4-5-9-25(21)27(30)31)28-16-14-24(15-17-28)33-23-12-10-22(11-13-23)32-19-20-6-2-1-3-7-20/h1-13,24H,14-19H2,(H,30,31)
InChIKeyLWHAQPTWPVKOIQ-UHFFFAOYSA-N
XLogP4.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-phenylethanone
CID 110396939
2-(2-hydroxyphenyl)-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethanone
CID 70729934
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 103531291
3-(4-phenylmethoxyphenyl)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90617225
5-[2-[4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid
CID 58347523
2-(4-iodophenoxy)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 55461347
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 84561773
2-(4-hydroxyphenyl)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 78828531
benzyl 4-[4-(aminomethyl)phenoxy]piperidine-1-carboxylate
CID 134822051
2-(4-ethoxyphenyl)-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethanone
CID 110396830
2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 104601679
2-phenyl-1-(4-pyridin-2-yloxypiperidin-1-yl)ethanone
CID 71798620

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid (CID 58347900) is 2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid is O=C(O)c1ccccc1CC(=O)N1CCC(Oc2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid?
The InChIKey is LWHAQPTWPVKOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c29-26(18-21-8-4-5-9-25(21)27(30)31)28-16-14-24(15-17-28)33-23-12-10-22(11-13-23)32-19-20-6-2-1-3-7-20/h1-13,24H,14-19H2,(H,30,31).
What are the key properties of 2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid?
2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid has a molecular weight of 445.52 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 58347900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).