[(1-benzyl-2,3-dihydropyrrol-4-yl)-phenylmethyl] benzoate

C25H23NO2 — CID 162400422

IUPAC[(1-benzyl-2,3-dihydropyrrol-4-yl)-phenylmethyl] benzoate
SMILESO=C(OC(C1=CN(Cc2ccccc2)CC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO2/c27-25(22-14-8-3-9-15-22)28-24(21-12-6-2-7-13-21)23-16-17-26(19-23)18-20-10-4-1-5-11-20/h1-15,19,24H,16-18H2
InChIKeyJQHJSVRHAMYYJX-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.37
Rot. Bonds6

About [(1-benzyl-2,3-dihydropyrrol-4-yl)-phenylmethyl] benzoate

[(1-benzyl-2,3-dihydropyrrol-4-yl)-phenylmethyl] benzoate (PubChem CID 162400422) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is [(1-benzyl-2,3-dihydropyrrol-4-yl)-phenylmethyl] benzoate.

Molecular Properties

Compound Name[(1-benzyl-2,3-dihydropyrrol-4-yl)-phenylmethyl] benzoate
PubChem CID162400422
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name[(1-benzyl-2,3-dihydropyrrol-4-yl)-phenylmethyl] benzoate
SMILESO=C(OC(C1=CN(Cc2ccccc2)CC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO2/c27-25(22-14-8-3-9-15-22)28-24(21-12-6-2-7-13-21)23-16-17-26(19-23)18-20-10-4-1-5-11-20/h1-15,19,24H,16-18H2
InChIKeyJQHJSVRHAMYYJX-UHFFFAOYSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1-benzyl-2,3-dihydropyrrol-4-yl)-phenylmethyl] benzoate?
The IUPAC name of [(1-benzyl-2,3-dihydropyrrol-4-yl)-phenylmethyl] benzoate (CID 162400422) is [(1-benzyl-2,3-dihydropyrrol-4-yl)-phenylmethyl] benzoate.
What is the SMILES notation for [(1-benzyl-2,3-dihydropyrrol-4-yl)-phenylmethyl] benzoate?
The canonical SMILES for [(1-benzyl-2,3-dihydropyrrol-4-yl)-phenylmethyl] benzoate is O=C(OC(C1=CN(Cc2ccccc2)CC1)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1-benzyl-2,3-dihydropyrrol-4-yl)-phenylmethyl] benzoate?
The InChIKey is JQHJSVRHAMYYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c27-25(22-14-8-3-9-15-22)28-24(21-12-6-2-7-13-21)23-16-17-26(19-23)18-20-10-4-1-5-11-20/h1-15,19,24H,16-18H2.
What are the key properties of [(1-benzyl-2,3-dihydropyrrol-4-yl)-phenylmethyl] benzoate?
[(1-benzyl-2,3-dihydropyrrol-4-yl)-phenylmethyl] benzoate has a molecular weight of 369.46 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-benzyl-2,3-dihydropyrrol-4-yl)-phenylmethyl] benzoate is sourced from PubChem (CID 162400422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).