1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione

C30H31IN2O8 — CID 74408739

About 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione

1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione (PubChem CID 74408739) has the molecular formula C30H31IN2O8 and a molecular weight of 674.49 g/mol. Its IUPAC name is 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione
• PubChem CID: 74408739
• Molecular Formula: C30H31IN2O8
• Molecular Weight: 674.49 g/mol
• Exact Mass: 674.11
• IUPAC Name: 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione
• SMILES: COc1ccc(C(OCC2OC(N3CC(I)C(=O)NC3=O)C(O)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C30H31IN2O8/c1-38-21-12-8-19(9-13-21)30(18-6-4-3-5-7-18,20-10-14-22(39-2)15-11-20)40-17-24-25(34)26(35)28(41-24)33-16-23(31)27(36)32-29(33)37/h3-15,23-26,28,34-35H,16-17H2,1-2H3,(H,32,36,37)
• InChIKey: QGNBNMCPGIJJIS-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 126.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.49
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione (CID 74408739) is 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione is COc1ccc(C(OCC2OC(N3CC(I)C(=O)NC3=O)C(O)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione?

The InChIKey is QGNBNMCPGIJJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31IN2O8/c1-38-21-12-8-19(9-13-21)30(18-6-4-3-5-7-18,20-10-14-22(39-2)15-11-20)40-17-24-25(34)26(35)28(41-24)33-16-23(31)27(36)32-29(33)37/h3-15,23-26,28,34-35H,16-17H2,1-2H3,(H,32,36,37).

What are the key properties of 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione?

1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione has a molecular weight of 674.49 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione is sourced from PubChem (CID 74408739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).