methyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate

C29H31NO3 — CID 58095606

IUPACmethyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
SMILESCOC(=O)c1ccc(C2(c3ccc(OC(C)(C)c4ccccn4)cc3)CC3CCC2C3)cc1
InChIInChI=1S/C29H31NO3/c1-28(2,26-6-4-5-17-30-26)33-25-15-13-23(14-16-25)29(19-20-7-10-24(29)18-20)22-11-8-21(9-12-22)27(31)32-3/h4-6,8-9,11-17,20,24H,7,10,18-19H2,1-3H3
InChIKeyKRKMLWKTGCSJBV-UHFFFAOYSA-N
MW441.57 g/mol
LogP6.29
Rot. Bonds6

About methyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate

methyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate (PubChem CID 58095606) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is methyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
PubChem CID58095606
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Namemethyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
SMILESCOC(=O)c1ccc(C2(c3ccc(OC(C)(C)c4ccccn4)cc3)CC3CCC2C3)cc1
InChIInChI=1S/C29H31NO3/c1-28(2,26-6-4-5-17-30-26)33-25-15-13-23(14-16-25)29(19-20-7-10-24(29)18-20)22-11-8-21(9-12-22)27(31)32-3/h4-6,8-9,11-17,20,24H,7,10,18-19H2,1-3H3
InChIKeyKRKMLWKTGCSJBV-UHFFFAOYSA-N
XLogP6.29
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
The IUPAC name of methyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate (CID 58095606) is methyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate.
What is the SMILES notation for methyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
The canonical SMILES for methyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate is COC(=O)c1ccc(C2(c3ccc(OC(C)(C)c4ccccn4)cc3)CC3CCC2C3)cc1.
What is the InChIKey of methyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
The InChIKey is KRKMLWKTGCSJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c1-28(2,26-6-4-5-17-30-26)33-25-15-13-23(14-16-25)29(19-20-7-10-24(29)18-20)22-11-8-21(9-12-22)27(31)32-3/h4-6,8-9,11-17,20,24H,7,10,18-19H2,1-3H3.
What are the key properties of methyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
methyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate has a molecular weight of 441.57 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate is sourced from PubChem (CID 58095606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).