calcium;hydride;2-[2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid;dihydrate

C25H28CaN2O7 — CID 173119988

About calcium;hydride;2-[2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid;dihydrate

calcium;hydride;2-[2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid;dihydrate (PubChem CID 173119988) has the molecular formula C25H28CaN2O7 and a molecular weight of 508.58 g/mol. Its IUPAC name is calcium;hydride;2-[2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid;dihydrate.

Molecular Properties

• Compound Name: calcium;hydride;2-[2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid;dihydrate
• PubChem CID: 173119988
• Molecular Formula: C25H28CaN2O7
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.15
• IUPAC Name: calcium;hydride;2-[2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid;dihydrate
• SMILES: Cc1oc(-c2ccccc2)nc1COc1ccc(COc2ncccc2CC(=O)O)cc1.O.O.[Ca+2].[H-].[H-]
• InChI: InChI=1S/C25H22N2O5.Ca.2H2O.2H/c1-17-22(27-25(32-17)19-6-3-2-4-7-19)16-30-21-11-9-18(10-12-21)15-31-24-20(14-23(28)29)8-5-13-26-24;;;;;/h2-13H,14-16H2,1H3,(H,28,29);;2*1H2;;/q;+2;;;2*-1
• InChIKey: VDGFAHMEQFCSQV-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 157.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-[2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid;dihydrate?

The IUPAC name of calcium;hydride;2-[2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid;dihydrate (CID 173119988) is calcium;hydride;2-[2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid;dihydrate.

What is the SMILES notation for calcium;hydride;2-[2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid;dihydrate?

The canonical SMILES for calcium;hydride;2-[2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid;dihydrate is Cc1oc(-c2ccccc2)nc1COc1ccc(COc2ncccc2CC(=O)O)cc1.O.O.[Ca+2].[H-].[H-].

What is the InChIKey of calcium;hydride;2-[2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid;dihydrate?

The InChIKey is VDGFAHMEQFCSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5.Ca.2H2O.2H/c1-17-22(27-25(32-17)19-6-3-2-4-7-19)16-30-21-11-9-18(10-12-21)15-31-24-20(14-23(28)29)8-5-13-26-24;;;;;/h2-13H,14-16H2,1H3,(H,28,29);;2*1H2;;/q;+2;;;2*-1.

What are the key properties of calcium;hydride;2-[2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid;dihydrate?

calcium;hydride;2-[2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid;dihydrate has a molecular weight of 508.58 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;hydride;2-[2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid;dihydrate is sourced from PubChem (CID 173119988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).