[6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate

C₂₈H₁₉Cl₃N₂O₆ — CID 121392723

About [6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate

[6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate (PubChem CID 121392723) has the molecular formula C₂₈H₁₉Cl₃N₂O₆ and a molecular weight of 585.83 g/mol. Its IUPAC name is [6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
• PubChem CID: 121392723
• Molecular Formula: C₂₈H₁₉Cl₃N₂O₆
• Molecular Weight: 585.83 g/mol
• Exact Mass: 584.03
• IUPAC Name: [6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
• SMILES: O=C(O)OC1CCOc2cc(Oc3ccc(C(=O)Nc4cccc(-c5ccc(Cl)c(Cl)c5)n4)cc3)c(Cl)cc21
• InChI: InChI=1S/C28H19Cl3N2O6/c29-19-9-6-16(12-20(19)30)22-2-1-3-26(32-22)33-27(34)15-4-7-17(8-5-15)38-25-14-24-18(13-21(25)31)23(10-11-37-24)39-28(35)36/h1-9,12-14,23H,10-11H2,(H,35,36)(H,32,33,34)
• InChIKey: VWCTWNDPWXGUBM-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.83
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?

The IUPAC name of [6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate (CID 121392723) is [6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate.

What is the SMILES notation for [6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?

The canonical SMILES for [6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate is O=C(O)OC1CCOc2cc(Oc3ccc(C(=O)Nc4cccc(-c5ccc(Cl)c(Cl)c5)n4)cc3)c(Cl)cc21.

What is the InChIKey of [6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?

The InChIKey is VWCTWNDPWXGUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl3N2O6/c29-19-9-6-16(12-20(19)30)22-2-1-3-26(32-22)33-27(34)15-4-7-17(8-5-15)38-25-14-24-18(13-21(25)31)23(10-11-37-24)39-28(35)36/h1-9,12-14,23H,10-11H2,(H,35,36)(H,32,33,34).

What are the key properties of [6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?

[6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate has a molecular weight of 585.83 g/mol, XLogP of 8.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate is sourced from PubChem (CID 121392723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121392723 — identifiers, structure, computed properties (public domain)

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