(4Z,7Z)-2-[4-[[(1R)-4-[(3-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol

C26H25BN2O7 — CID 123683553

About (4Z,7Z)-2-[4-[[(1R)-4-[(3-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol

(4Z,7Z)-2-[4-[[(1R)-4-[(3-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol (PubChem CID 123683553) has the molecular formula C26H25BN2O7 and a molecular weight of 488.31 g/mol. Its IUPAC name is (4Z,7Z)-2-[4-[[(1R)-4-[(3-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol.

Molecular Properties

• Compound Name: (4Z,7Z)-2-[4-[[(1R)-4-[(3-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
• PubChem CID: 123683553
• Molecular Formula: C26H25BN2O7
• Molecular Weight: 488.31 g/mol
• Exact Mass: 488.18
• IUPAC Name: (4Z,7Z)-2-[4-[[(1R)-4-[(3-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
• SMILES: COc1cccnc1Oc1cccc2c1CC[C@H]2Oc1ccc(B2O/C(O)=C\N(C)/C=C(/O)O2)cc1
• InChI: InChI=1S/C26H25BN2O7/c1-29-15-24(30)35-27(36-25(31)16-29)17-8-10-18(11-9-17)33-22-13-12-20-19(22)5-3-6-21(20)34-26-23(32-2)7-4-14-28-26/h3-11,14-16,22,30-31H,12-13H2,1-2H3/b24-15-,25-16-/t22-/m1/s1
• InChIKey: CSFFUVDIABQJGR-SNFKQJCJSA-N
• XLogP: 4.34
• TPSA: 102.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.31
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z)-2-[4-[[(1R)-4-[(3-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?

The IUPAC name of (4Z,7Z)-2-[4-[[(1R)-4-[(3-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol (CID 123683553) is (4Z,7Z)-2-[4-[[(1R)-4-[(3-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol.

What is the SMILES notation for (4Z,7Z)-2-[4-[[(1R)-4-[(3-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?

The canonical SMILES for (4Z,7Z)-2-[4-[[(1R)-4-[(3-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol is COc1cccnc1Oc1cccc2c1CC[C@H]2Oc1ccc(B2O/C(O)=C\N(C)/C=C(/O)O2)cc1.

What is the InChIKey of (4Z,7Z)-2-[4-[[(1R)-4-[(3-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?

The InChIKey is CSFFUVDIABQJGR-SNFKQJCJSA-N. The full InChI is InChI=1S/C26H25BN2O7/c1-29-15-24(30)35-27(36-25(31)16-29)17-8-10-18(11-9-17)33-22-13-12-20-19(22)5-3-6-21(20)34-26-23(32-2)7-4-14-28-26/h3-11,14-16,22,30-31H,12-13H2,1-2H3/b24-15-,25-16-/t22-/m1/s1.

What are the key properties of (4Z,7Z)-2-[4-[[(1R)-4-[(3-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?

(4Z,7Z)-2-[4-[[(1R)-4-[(3-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol has a molecular weight of 488.31 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z)-2-[4-[[(1R)-4-[(3-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol is sourced from PubChem (CID 123683553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).