[4-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone

C25H21N3O3 — CID 59326995

IUPAC[4-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone
SMILESCn1c(C(=O)c2ccc(Oc3ncccc3C3=CCOCC3)cc2)nc2ccccc21
InChIInChI=1S/C25H21N3O3/c1-28-22-7-3-2-6-21(22)27-24(28)23(29)18-8-10-19(11-9-18)31-25-20(5-4-14-26-25)17-12-15-30-16-13-17/h2-12,14H,13,15-16H2,1H3
InChIKeyHVNMUYMCJNHSLC-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.80
Rot. Bonds5

About [4-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone

[4-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone (PubChem CID 59326995) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is [4-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone
PubChem CID59326995
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name[4-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone
SMILESCn1c(C(=O)c2ccc(Oc3ncccc3C3=CCOCC3)cc2)nc2ccccc21
InChIInChI=1S/C25H21N3O3/c1-28-22-7-3-2-6-21(22)27-24(28)23(29)18-8-10-19(11-9-18)31-25-20(5-4-14-26-25)17-12-15-30-16-13-17/h2-12,14H,13,15-16H2,1H3
InChIKeyHVNMUYMCJNHSLC-UHFFFAOYSA-N
XLogP4.80
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone?
The IUPAC name of [4-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone (CID 59326995) is [4-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone.
What is the SMILES notation for [4-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone?
The canonical SMILES for [4-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone is Cn1c(C(=O)c2ccc(Oc3ncccc3C3=CCOCC3)cc2)nc2ccccc21.
What is the InChIKey of [4-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone?
The InChIKey is HVNMUYMCJNHSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-28-22-7-3-2-6-21(22)27-24(28)23(29)18-8-10-19(11-9-18)31-25-20(5-4-14-26-25)17-12-15-30-16-13-17/h2-12,14H,13,15-16H2,1H3.
What are the key properties of [4-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone?
[4-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone has a molecular weight of 411.46 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]oxy]phenyl]-(1-methylbenzimidazol-2-yl)methanone is sourced from PubChem (CID 59326995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).