[6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate

C28H26Cl2N2O6 — CID 90340044

IUPAC[6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
SMILESO=C(O)OC1CCOc2cc(Oc3ccc(C(=O)NC4CCN(c5cccc(Cl)c5)CC4)cc3)c(Cl)cc21
InChIInChI=1S/C28H26Cl2N2O6/c29-18-2-1-3-20(14-18)32-11-8-19(9-12-32)31-27(33)17-4-6-21(7-5-17)37-26-16-25-22(15-23(26)30)24(10-13-36-25)38-28(34)35/h1-7,14-16,19,24H,8-13H2,(H,31,33)(H,34,35)
InChIKeyFDUDKEIYLYJJNK-UHFFFAOYSA-N
MW557.43 g/mol
LogP6.70
Rot. Bonds6

About [6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate

[6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate (PubChem CID 90340044) has the molecular formula C28H26Cl2N2O6 and a molecular weight of 557.43 g/mol. Its IUPAC name is [6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
PubChem CID90340044
Molecular FormulaC28H26Cl2N2O6
Molecular Weight557.43 g/mol
Exact Mass556.12
IUPAC Name[6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
SMILESO=C(O)OC1CCOc2cc(Oc3ccc(C(=O)NC4CCN(c5cccc(Cl)c5)CC4)cc3)c(Cl)cc21
InChIInChI=1S/C28H26Cl2N2O6/c29-18-2-1-3-20(14-18)32-11-8-19(9-12-32)31-27(33)17-4-6-21(7-5-17)37-26-16-25-22(15-23(26)30)24(10-13-36-25)38-28(34)35/h1-7,14-16,19,24H,8-13H2,(H,31,33)(H,34,35)
InChIKeyFDUDKEIYLYJJNK-UHFFFAOYSA-N
XLogP6.70
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.43
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

sodium 6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44600715
[6-chloro-7-[4-[[3-(3-fluorophenyl)cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340054
[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-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340023
[6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340047
[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
[6-chloro-7-[4-[2-[4-chloro-2-(2-methoxyethoxy)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90339935
[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-[2-(2,4-dimethylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340077
sodium 6-chloro-7-[4-[[4-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080893
[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

Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The IUPAC name of [6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate (CID 90340044) is [6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate.
What is the SMILES notation for [6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The canonical SMILES for [6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate is O=C(O)OC1CCOc2cc(Oc3ccc(C(=O)NC4CCN(c5cccc(Cl)c5)CC4)cc3)c(Cl)cc21.
What is the InChIKey of [6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The InChIKey is FDUDKEIYLYJJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N2O6/c29-18-2-1-3-20(14-18)32-11-8-19(9-12-32)31-27(33)17-4-6-21(7-5-17)37-26-16-25-22(15-23(26)30)24(10-13-36-25)38-28(34)35/h1-7,14-16,19,24H,8-13H2,(H,31,33)(H,34,35).
What are the key properties of [6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
[6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate has a molecular weight of 557.43 g/mol, XLogP of 6.70, 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-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate is sourced from PubChem (CID 90340044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).