4-[6-(4-phenylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile

C32H27N3O — CID 164619440

IUPAC4-[6-(4-phenylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(CNC4CCNC4)coc3cc2-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C32H27N3O/c33-18-22-6-8-25(9-7-22)29-16-31-27(19-35-28-14-15-34-20-28)21-36-32(31)17-30(29)26-12-10-24(11-13-26)23-4-2-1-3-5-23/h1-13,16-17,21,28,34-35H,14-15,19-20H2
InChIKeyQJCOGKFIBGKNEC-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.76
Rot. Bonds6

About 4-[6-(4-phenylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile

4-[6-(4-phenylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile (PubChem CID 164619440) has the molecular formula C32H27N3O and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[6-(4-phenylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-phenylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
PubChem CID164619440
Molecular FormulaC32H27N3O
Molecular Weight469.59 g/mol
Exact Mass469.22
IUPAC Name4-[6-(4-phenylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(CNC4CCNC4)coc3cc2-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C32H27N3O/c33-18-22-6-8-25(9-7-22)29-16-31-27(19-35-28-14-15-34-20-28)21-36-32(31)17-30(29)26-12-10-24(11-13-26)23-4-2-1-3-5-23/h1-13,16-17,21,28,34-35H,14-15,19-20H2
InChIKeyQJCOGKFIBGKNEC-UHFFFAOYSA-N
XLogP6.76
TPSA60.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-phenylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[6-(4-phenylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile (CID 164619440) is 4-[6-(4-phenylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-phenylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-phenylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile is N#Cc1ccc(-c2cc3c(CNC4CCNC4)coc3cc2-c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[6-(4-phenylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The InChIKey is QJCOGKFIBGKNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O/c33-18-22-6-8-25(9-7-22)29-16-31-27(19-35-28-14-15-34-20-28)21-36-32(31)17-30(29)26-12-10-24(11-13-26)23-4-2-1-3-5-23/h1-13,16-17,21,28,34-35H,14-15,19-20H2.
What are the key properties of 4-[6-(4-phenylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
4-[6-(4-phenylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile has a molecular weight of 469.59 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-phenylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 164619440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).