1H-benzimidazol-2-yl-[4-[[3-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]methanone

C49H34N8O5 — CID 158162777

IUPAC1H-benzimidazol-2-yl-[4-[[3-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]methanone
SMILESCOc1cc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)ccn1.O=C(c1ccc(Oc2ncccc2-c2ccncc2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H18N4O3.C24H16N4O2/c1-31-22-15-17(12-14-26-22)19-5-4-13-27-25(19)32-18-10-8-16(9-11-18)23(30)24-28-20-6-2-3-7-21(20)29-24;29-22(23-27-20-5-1-2-6-21(20)28-23)17-7-9-18(10-8-17)30-24-19(4-3-13-26-24)16-11-14-25-15-12-16/h2-15H,1H3,(H,28,29);1-15H,(H,27,28)
InChIKeyFWMDAGCXDLKUMK-UHFFFAOYSA-N
MW814.86 g/mol
LogP10.10
Rot. Bonds11

About 1H-benzimidazol-2-yl-[4-[[3-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]methanone

1H-benzimidazol-2-yl-[4-[[3-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]methanone (PubChem CID 158162777) has the molecular formula C49H34N8O5 and a molecular weight of 814.86 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[[3-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[[3-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]methanone
PubChem CID158162777
Molecular FormulaC49H34N8O5
Molecular Weight814.86 g/mol
Exact Mass814.27
IUPAC Name1H-benzimidazol-2-yl-[4-[[3-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]methanone
SMILESCOc1cc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)ccn1.O=C(c1ccc(Oc2ncccc2-c2ccncc2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H18N4O3.C24H16N4O2/c1-31-22-15-17(12-14-26-22)19-5-4-13-27-25(19)32-18-10-8-16(9-11-18)23(30)24-28-20-6-2-3-7-21(20)29-24;29-22(23-27-20-5-1-2-6-21(20)28-23)17-7-9-18(10-8-17)30-24-19(4-3-13-26-24)16-11-14-25-15-12-16/h2-15H,1H3,(H,28,29);1-15H,(H,27,28)
InChIKeyFWMDAGCXDLKUMK-UHFFFAOYSA-N
XLogP10.10
TPSA170.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.86
LogP ≤ 510.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1H-benzimidazol-2-yl-[4-[[3-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[[3-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[[3-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]methanone (CID 158162777) is 1H-benzimidazol-2-yl-[4-[[3-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[[3-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[[3-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]methanone is COc1cc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)ccn1.O=C(c1ccc(Oc2ncccc2-c2ccncc2)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[[3-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]methanone?
The InChIKey is FWMDAGCXDLKUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3.C24H16N4O2/c1-31-22-15-17(12-14-26-22)19-5-4-13-27-25(19)32-18-10-8-16(9-11-18)23(30)24-28-20-6-2-3-7-21(20)29-24;29-22(23-27-20-5-1-2-6-21(20)28-23)17-7-9-18(10-8-17)30-24-19(4-3-13-26-24)16-11-14-25-15-12-16/h2-15H,1H3,(H,28,29);1-15H,(H,27,28).
What are the key properties of 1H-benzimidazol-2-yl-[4-[[3-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]methanone?
1H-benzimidazol-2-yl-[4-[[3-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]methanone has a molecular weight of 814.86 g/mol, XLogP of 10.10, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-[[3-(2-methoxy-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]methanone is sourced from PubChem (CID 158162777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).