N-[(3R)-6-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine

C33H31FN2O — CID 139524352

IUPACN-[(3R)-6-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine
SMILESC=C(CCC1(CCC)Oc2cc(F)ccc2[C@H]1N=C(c1ccccc1)c1ccccc1)c1cccnc1
InChIInChI=1S/C33H31FN2O/c1-3-19-33(20-18-24(2)27-15-10-21-35-23-27)32(29-17-16-28(34)22-30(29)37-33)36-31(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-17,21-23,32H,2-3,18-20H2,1H3/t32-,33?/m1/s1
InChIKeyDMMOETPKADYWPP-KWRHIPAJSA-N
MW490.62 g/mol
LogP8.22
Rot. Bonds9

About N-[(3R)-6-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine

N-[(3R)-6-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine (PubChem CID 139524352) has the molecular formula C33H31FN2O and a molecular weight of 490.62 g/mol. Its IUPAC name is N-[(3R)-6-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine.

Molecular Properties

Compound NameN-[(3R)-6-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine
PubChem CID139524352
Molecular FormulaC33H31FN2O
Molecular Weight490.62 g/mol
Exact Mass490.24
IUPAC NameN-[(3R)-6-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine
SMILESC=C(CCC1(CCC)Oc2cc(F)ccc2[C@H]1N=C(c1ccccc1)c1ccccc1)c1cccnc1
InChIInChI=1S/C33H31FN2O/c1-3-19-33(20-18-24(2)27-15-10-21-35-23-27)32(29-17-16-28(34)22-30(29)37-33)36-31(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-17,21-23,32H,2-3,18-20H2,1H3/t32-,33?/m1/s1
InChIKeyDMMOETPKADYWPP-KWRHIPAJSA-N
XLogP8.22
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-6-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine?
The IUPAC name of N-[(3R)-6-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine (CID 139524352) is N-[(3R)-6-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine.
What is the SMILES notation for N-[(3R)-6-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine?
The canonical SMILES for N-[(3R)-6-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine is C=C(CCC1(CCC)Oc2cc(F)ccc2[C@H]1N=C(c1ccccc1)c1ccccc1)c1cccnc1.
What is the InChIKey of N-[(3R)-6-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine?
The InChIKey is DMMOETPKADYWPP-KWRHIPAJSA-N. The full InChI is InChI=1S/C33H31FN2O/c1-3-19-33(20-18-24(2)27-15-10-21-35-23-27)32(29-17-16-28(34)22-30(29)37-33)36-31(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-17,21-23,32H,2-3,18-20H2,1H3/t32-,33?/m1/s1.
What are the key properties of N-[(3R)-6-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine?
N-[(3R)-6-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine has a molecular weight of 490.62 g/mol, XLogP of 8.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-6-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine is sourced from PubChem (CID 139524352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).