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

C27H18Cl2FN3O6 — CID 121392806

IUPAC[6-chloro-7-[4-[[6-(4-chloro-3-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
SMILESO=C(O)OC1CCOc2cc(Oc3ccc(C(=O)Nc4ccc(-c5ccc(Cl)c(F)c5)nn4)cc3)c(Cl)cc21
InChIInChI=1S/C27H18Cl2FN3O6/c28-18-6-3-15(11-20(18)30)21-7-8-25(33-32-21)31-26(34)14-1-4-16(5-2-14)38-24-13-23-17(12-19(24)29)22(9-10-37-23)39-27(35)36/h1-8,11-13,22H,9-10H2,(H,35,36)(H,31,33,34)
InChIKeyGMGNBUJRJFBCOO-UHFFFAOYSA-N
MW570.36 g/mol
LogP7.15
Rot. Bonds6

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

[6-chloro-7-[4-[[6-(4-chloro-3-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate (PubChem CID 121392806) has the molecular formula C27H18Cl2FN3O6 and a molecular weight of 570.36 g/mol. Its IUPAC name is [6-chloro-7-[4-[[6-(4-chloro-3-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-chloro-7-[4-[[6-(4-chloro-3-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
PubChem CID121392806
Molecular FormulaC27H18Cl2FN3O6
Molecular Weight570.36 g/mol
Exact Mass569.06
IUPAC Name[6-chloro-7-[4-[[6-(4-chloro-3-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
SMILESO=C(O)OC1CCOc2cc(Oc3ccc(C(=O)Nc4ccc(-c5ccc(Cl)c(F)c5)nn4)cc3)c(Cl)cc21
InChIInChI=1S/C27H18Cl2FN3O6/c28-18-6-3-15(11-20(18)30)21-7-8-25(33-32-21)31-26(34)14-1-4-16(5-2-14)38-24-13-23-17(12-19(24)29)22(9-10-37-23)39-27(35)36/h1-8,11-13,22H,9-10H2,(H,35,36)(H,31,33,34)
InChIKeyGMGNBUJRJFBCOO-UHFFFAOYSA-N
XLogP7.15
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.36
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[6-chloro-7-[4-[[6-(3,4-dichlorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 121392795
[6-chloro-7-[4-[[5-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 121392738
[6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 121392723
sodium 6-chloro-7-[4-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67288389
[6-chloro-7-[4-[2-(2,4-difluorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340001
6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287015
[6-chloro-7-[4-[2-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340072
[6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340047
[6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340023
[6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90339931
[6-chloro-7-[4-[2-(2,4-dimethylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340077
[6-chloro-7-[4-[[3-(3-fluorophenyl)cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340054

Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-[4-[[6-(4-chloro-3-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The IUPAC name of [6-chloro-7-[4-[[6-(4-chloro-3-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate (CID 121392806) is [6-chloro-7-[4-[[6-(4-chloro-3-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate.
What is the SMILES notation for [6-chloro-7-[4-[[6-(4-chloro-3-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The canonical SMILES for [6-chloro-7-[4-[[6-(4-chloro-3-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate is O=C(O)OC1CCOc2cc(Oc3ccc(C(=O)Nc4ccc(-c5ccc(Cl)c(F)c5)nn4)cc3)c(Cl)cc21.
What is the InChIKey of [6-chloro-7-[4-[[6-(4-chloro-3-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The InChIKey is GMGNBUJRJFBCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2FN3O6/c28-18-6-3-15(11-20(18)30)21-7-8-25(33-32-21)31-26(34)14-1-4-16(5-2-14)38-24-13-23-17(12-19(24)29)22(9-10-37-23)39-27(35)36/h1-8,11-13,22H,9-10H2,(H,35,36)(H,31,33,34).
What are the key properties of [6-chloro-7-[4-[[6-(4-chloro-3-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
[6-chloro-7-[4-[[6-(4-chloro-3-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate has a molecular weight of 570.36 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-7-[4-[[6-(4-chloro-3-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate is sourced from PubChem (CID 121392806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).