2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-[4-(2-oxo-1-pyridinyl)phenyl]benzonitrile

C37H27N3O3 — CID 178128904

IUPAC2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-[4-(2-oxo-1-pyridinyl)phenyl]benzonitrile
SMILESN#Cc1c(-c2ccc(-n3ccccc3=O)cc2)cccc1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C37H27N3O3/c38-24-34-31(29-17-19-30(20-18-29)40-23-8-7-16-36(40)41)14-9-15-32(34)33-21-22-35(42-25-27-10-3-1-4-11-27)39-37(33)43-26-28-12-5-2-6-13-28/h1-23H,25-26H2
InChIKeyKCGXWEWIVIBBSA-UHFFFAOYSA-N
MW561.64 g/mol
LogP7.60
Rot. Bonds9

About 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-[4-(2-oxo-1-pyridinyl)phenyl]benzonitrile

2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-[4-(2-oxo-1-pyridinyl)phenyl]benzonitrile (PubChem CID 178128904) has the molecular formula C37H27N3O3 and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-[4-(2-oxo-1-pyridinyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-[4-(2-oxo-1-pyridinyl)phenyl]benzonitrile
PubChem CID178128904
Molecular FormulaC37H27N3O3
Molecular Weight561.64 g/mol
Exact Mass561.21
IUPAC Name2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-[4-(2-oxo-1-pyridinyl)phenyl]benzonitrile
SMILESN#Cc1c(-c2ccc(-n3ccccc3=O)cc2)cccc1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C37H27N3O3/c38-24-34-31(29-17-19-30(20-18-29)40-23-8-7-16-36(40)41)14-9-15-32(34)33-21-22-35(42-25-27-10-3-1-4-11-27)39-37(33)43-26-28-12-5-2-6-13-28/h1-23H,25-26H2
InChIKeyKCGXWEWIVIBBSA-UHFFFAOYSA-N
XLogP7.60
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-bis(phenylmethoxy)-3-(4-pyrrol-1-ylphenyl)pyridine
CID 175543369
3-(4-bromophenyl)-2,6-bis(phenylmethoxy)pyridine
CID 163203487
3-(4-nitrophenyl)-2,6-bis(phenylmethoxy)pyridine
CID 170322517
1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine
CID 171491745
6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-6-azaspiro[3.4]octan-2-one
CID 172630666
3-(4-bromophenyl)-2,6-bis(phenylmethoxy)pyridine;formic acid
CID 175548926
1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-4-butylpiperazine
CID 175796163
1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-one
CID 170007907
[(2R)-4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]morpholin-2-yl]methanol
CID 176885958
4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorobenzoic acid
CID 175422727
tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979767
tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate
CID 167478711

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-[4-(2-oxo-1-pyridinyl)phenyl]benzonitrile?
The IUPAC name of 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-[4-(2-oxo-1-pyridinyl)phenyl]benzonitrile (CID 178128904) is 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-[4-(2-oxo-1-pyridinyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-[4-(2-oxo-1-pyridinyl)phenyl]benzonitrile?
The canonical SMILES for 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-[4-(2-oxo-1-pyridinyl)phenyl]benzonitrile is N#Cc1c(-c2ccc(-n3ccccc3=O)cc2)cccc1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1.
What is the InChIKey of 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-[4-(2-oxo-1-pyridinyl)phenyl]benzonitrile?
The InChIKey is KCGXWEWIVIBBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N3O3/c38-24-34-31(29-17-19-30(20-18-29)40-23-8-7-16-36(40)41)14-9-15-32(34)33-21-22-35(42-25-27-10-3-1-4-11-27)39-37(33)43-26-28-12-5-2-6-13-28/h1-23H,25-26H2.
What are the key properties of 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-[4-(2-oxo-1-pyridinyl)phenyl]benzonitrile?
2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-[4-(2-oxo-1-pyridinyl)phenyl]benzonitrile has a molecular weight of 561.64 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-[4-(2-oxo-1-pyridinyl)phenyl]benzonitrile is sourced from PubChem (CID 178128904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).