1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one

C26H27NO3 — CID 54447235

IUPAC1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one
SMILESO=C(CCN1CC[C@H](Oc2ccccc2)[C@@H](c2ccccc2)C1)c1cccc(O)c1
InChIInChI=1S/C26H27NO3/c28-22-11-7-10-21(18-22)25(29)14-16-27-17-15-26(30-23-12-5-2-6-13-23)24(19-27)20-8-3-1-4-9-20/h1-13,18,24,26,28H,14-17,19H2/t24-,26+/m1/s1
InChIKeyWSJOICNWTBTQCF-RSXGOPAZSA-N
MW401.51 g/mol
LogP4.90
Rot. Bonds7

About 1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one

1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one (PubChem CID 54447235) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one
PubChem CID54447235
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one
SMILESO=C(CCN1CC[C@H](Oc2ccccc2)[C@@H](c2ccccc2)C1)c1cccc(O)c1
InChIInChI=1S/C26H27NO3/c28-22-11-7-10-21(18-22)25(29)14-16-27-17-15-26(30-23-12-5-2-6-13-23)24(19-27)20-8-3-1-4-9-20/h1-13,18,24,26,28H,14-17,19H2/t24-,26+/m1/s1
InChIKeyWSJOICNWTBTQCF-RSXGOPAZSA-N
XLogP4.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one?
The IUPAC name of 1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one (CID 54447235) is 1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one is O=C(CCN1CC[C@H](Oc2ccccc2)[C@@H](c2ccccc2)C1)c1cccc(O)c1.
What is the InChIKey of 1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one?
The InChIKey is WSJOICNWTBTQCF-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H27NO3/c28-22-11-7-10-21(18-22)25(29)14-16-27-17-15-26(30-23-12-5-2-6-13-23)24(19-27)20-8-3-1-4-9-20/h1-13,18,24,26,28H,14-17,19H2/t24-,26+/m1/s1.
What are the key properties of 1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one?
1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one has a molecular weight of 401.51 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 54447235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).