1-[(2R)-1-cyclohexylpropan-2-yl]-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-5-one

C26H31NO3 — CID 67490383

IUPAC1-[(2R)-1-cyclohexylpropan-2-yl]-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-5-one
SMILESC[C@H](CC1CCCCC1)N1CC(Oc2ccccc2OCc2ccccc2)=CC1=O
InChIInChI=1S/C26H31NO3/c1-20(16-21-10-4-2-5-11-21)27-18-23(17-26(27)28)30-25-15-9-8-14-24(25)29-19-22-12-6-3-7-13-22/h3,6-9,12-15,17,20-21H,2,4-5,10-11,16,18-19H2,1H3/t20-/m1/s1
InChIKeyOUPIKBJORNKSJN-HXUWFJFHSA-N
MW405.54 g/mol
LogP5.73
Rot. Bonds8

About 1-[(2R)-1-cyclohexylpropan-2-yl]-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-5-one

1-[(2R)-1-cyclohexylpropan-2-yl]-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-5-one (PubChem CID 67490383) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[(2R)-1-cyclohexylpropan-2-yl]-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[(2R)-1-cyclohexylpropan-2-yl]-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-5-one
PubChem CID67490383
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name1-[(2R)-1-cyclohexylpropan-2-yl]-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-5-one
SMILESC[C@H](CC1CCCCC1)N1CC(Oc2ccccc2OCc2ccccc2)=CC1=O
InChIInChI=1S/C26H31NO3/c1-20(16-21-10-4-2-5-11-21)27-18-23(17-26(27)28)30-25-15-9-8-14-24(25)29-19-22-12-6-3-7-13-22/h3,6-9,12-15,17,20-21H,2,4-5,10-11,16,18-19H2,1H3/t20-/m1/s1
InChIKeyOUPIKBJORNKSJN-HXUWFJFHSA-N
XLogP5.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-cyclohexylpropan-2-yl]-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-5-one?
The IUPAC name of 1-[(2R)-1-cyclohexylpropan-2-yl]-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-5-one (CID 67490383) is 1-[(2R)-1-cyclohexylpropan-2-yl]-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[(2R)-1-cyclohexylpropan-2-yl]-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-5-one?
The canonical SMILES for 1-[(2R)-1-cyclohexylpropan-2-yl]-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-5-one is C[C@H](CC1CCCCC1)N1CC(Oc2ccccc2OCc2ccccc2)=CC1=O.
What is the InChIKey of 1-[(2R)-1-cyclohexylpropan-2-yl]-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-5-one?
The InChIKey is OUPIKBJORNKSJN-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31NO3/c1-20(16-21-10-4-2-5-11-21)27-18-23(17-26(27)28)30-25-15-9-8-14-24(25)29-19-22-12-6-3-7-13-22/h3,6-9,12-15,17,20-21H,2,4-5,10-11,16,18-19H2,1H3/t20-/m1/s1.
What are the key properties of 1-[(2R)-1-cyclohexylpropan-2-yl]-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-5-one?
1-[(2R)-1-cyclohexylpropan-2-yl]-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-5-one has a molecular weight of 405.54 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-cyclohexylpropan-2-yl]-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-5-one is sourced from PubChem (CID 67490383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).