[6-chloro-7-[4-[2-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate

C31H23Cl3FNO7 — CID 90340072

IUPAC[6-chloro-7-[4-[2-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
SMILESO=C(O)OC1CCOc2cc(Oc3ccc(C(=O)NCCc4cc(F)ccc4Oc4ccc(Cl)c(Cl)c4)cc3)c(Cl)cc21
InChIInChI=1S/C31H23Cl3FNO7/c32-23-7-6-21(14-24(23)33)42-26-8-3-19(35)13-18(26)9-11-36-30(37)17-1-4-20(5-2-17)41-29-16-28-22(15-25(29)34)27(10-12-40-28)43-31(38)39/h1-8,13-16,27H,9-12H2,(H,36,37)(H,38,39)
InChIKeyBFDJDVQSKONXAU-UHFFFAOYSA-N
MW646.88 g/mol
LogP8.86
Rot. Bonds9

About [6-chloro-7-[4-[2-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate

[6-chloro-7-[4-[2-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate (PubChem CID 90340072) has the molecular formula C31H23Cl3FNO7 and a molecular weight of 646.88 g/mol. Its IUPAC name is [6-chloro-7-[4-[2-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-chloro-7-[4-[2-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
PubChem CID90340072
Molecular FormulaC31H23Cl3FNO7
Molecular Weight646.88 g/mol
Exact Mass645.05
IUPAC Name[6-chloro-7-[4-[2-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
SMILESO=C(O)OC1CCOc2cc(Oc3ccc(C(=O)NCCc4cc(F)ccc4Oc4ccc(Cl)c(Cl)c4)cc3)c(Cl)cc21
InChIInChI=1S/C31H23Cl3FNO7/c32-23-7-6-21(14-24(23)33)42-26-8-3-19(35)13-18(26)9-11-36-30(37)17-1-4-20(5-2-17)41-29-16-28-22(15-25(29)34)27(10-12-40-28)43-31(38)39/h1-8,13-16,27H,9-12H2,(H,36,37)(H,38,39)
InChIKeyBFDJDVQSKONXAU-UHFFFAOYSA-N
XLogP8.86
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[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-[2-[4-chloro-2-(2-methoxyethoxy)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90339935
[6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90339999
[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
[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-[[6-(3,4-dichlorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 121392795
4-[[6-chloro-4-[(Z)-1-hydroxybut-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 70943131
[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

Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-[4-[2-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The IUPAC name of [6-chloro-7-[4-[2-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate (CID 90340072) is [6-chloro-7-[4-[2-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate.
What is the SMILES notation for [6-chloro-7-[4-[2-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The canonical SMILES for [6-chloro-7-[4-[2-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate is O=C(O)OC1CCOc2cc(Oc3ccc(C(=O)NCCc4cc(F)ccc4Oc4ccc(Cl)c(Cl)c4)cc3)c(Cl)cc21.
What is the InChIKey of [6-chloro-7-[4-[2-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The InChIKey is BFDJDVQSKONXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl3FNO7/c32-23-7-6-21(14-24(23)33)42-26-8-3-19(35)13-18(26)9-11-36-30(37)17-1-4-20(5-2-17)41-29-16-28-22(15-25(29)34)27(10-12-40-28)43-31(38)39/h1-8,13-16,27H,9-12H2,(H,36,37)(H,38,39).
What are the key properties of [6-chloro-7-[4-[2-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
[6-chloro-7-[4-[2-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate has a molecular weight of 646.88 g/mol, XLogP of 8.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-7-[4-[2-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate is sourced from PubChem (CID 90340072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).