2-[1-[3-(3-benzoylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-3H-isoindol-1-one

C29H30N2O4 — CID 122196019

IUPAC2-[1-[3-(3-benzoylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-3H-isoindol-1-one
SMILESO=C(c1ccccc1)c1cccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)c1
InChIInChI=1S/C29H30N2O4/c32-25(20-35-26-11-6-10-22(17-26)28(33)21-7-2-1-3-8-21)19-30-15-13-24(14-16-30)31-18-23-9-4-5-12-27(23)29(31)34/h1-12,17,24-25,32H,13-16,18-20H2
InChIKeyMFAWWJPOJNZHOM-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.78
Rot. Bonds8

About 2-[1-[3-(3-benzoylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-3H-isoindol-1-one

2-[1-[3-(3-benzoylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-3H-isoindol-1-one (PubChem CID 122196019) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[1-[3-(3-benzoylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[3-(3-benzoylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-3H-isoindol-1-one
PubChem CID122196019
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name2-[1-[3-(3-benzoylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-3H-isoindol-1-one
SMILESO=C(c1ccccc1)c1cccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)c1
InChIInChI=1S/C29H30N2O4/c32-25(20-35-26-11-6-10-22(17-26)28(33)21-7-2-1-3-8-21)19-30-15-13-24(14-16-30)31-18-23-9-4-5-12-27(23)29(31)34/h1-12,17,24-25,32H,13-16,18-20H2
InChIKeyMFAWWJPOJNZHOM-UHFFFAOYSA-N
XLogP3.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-benzoylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-[3-(3-benzoylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-3H-isoindol-1-one (CID 122196019) is 2-[1-[3-(3-benzoylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[3-(3-benzoylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[3-(3-benzoylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-3H-isoindol-1-one is O=C(c1ccccc1)c1cccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)c1.
What is the InChIKey of 2-[1-[3-(3-benzoylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-3H-isoindol-1-one?
The InChIKey is MFAWWJPOJNZHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c32-25(20-35-26-11-6-10-22(17-26)28(33)21-7-2-1-3-8-21)19-30-15-13-24(14-16-30)31-18-23-9-4-5-12-27(23)29(31)34/h1-12,17,24-25,32H,13-16,18-20H2.
What are the key properties of 2-[1-[3-(3-benzoylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-3H-isoindol-1-one?
2-[1-[3-(3-benzoylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-3H-isoindol-1-one has a molecular weight of 470.57 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3-benzoylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 122196019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).