propan-2-yl 4-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate

C25H31NO2 — CID 68928804

IUPACpropan-2-yl 4-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccc3c(c2)CCC(N2CCCC2C)C3)cc1
InChIInChI=1S/C25H31NO2/c1-17(2)28-25(27)20-8-6-19(7-9-20)21-10-11-23-16-24(13-12-22(23)15-21)26-14-4-5-18(26)3/h6-11,15,17-18,24H,4-5,12-14,16H2,1-3H3
InChIKeyRFNAFBMLMFVWNO-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.26
Rot. Bonds4

About propan-2-yl 4-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate

propan-2-yl 4-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate (PubChem CID 68928804) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is propan-2-yl 4-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate
PubChem CID68928804
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Namepropan-2-yl 4-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccc3c(c2)CCC(N2CCCC2C)C3)cc1
InChIInChI=1S/C25H31NO2/c1-17(2)28-25(27)20-8-6-19(7-9-20)21-10-11-23-16-24(13-12-22(23)15-21)26-14-4-5-18(26)3/h6-11,15,17-18,24H,4-5,12-14,16H2,1-3H3
InChIKeyRFNAFBMLMFVWNO-UHFFFAOYSA-N
XLogP5.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate?
The IUPAC name of propan-2-yl 4-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate (CID 68928804) is propan-2-yl 4-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate is CC(C)OC(=O)c1ccc(-c2ccc3c(c2)CCC(N2CCCC2C)C3)cc1.
What is the InChIKey of propan-2-yl 4-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate?
The InChIKey is RFNAFBMLMFVWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-17(2)28-25(27)20-8-6-19(7-9-20)21-10-11-23-16-24(13-12-22(23)15-21)26-14-4-5-18(26)3/h6-11,15,17-18,24H,4-5,12-14,16H2,1-3H3.
What are the key properties of propan-2-yl 4-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate?
propan-2-yl 4-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate has a molecular weight of 377.53 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate is sourced from PubChem (CID 68928804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).