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

C29H27Cl2NO6 — CID 90339931

IUPAC[6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
SMILESO=C(O)OC1CCOc2cc(Oc3ccc(C(=O)NC4CCCC(c5ccc(Cl)cc5)C4)cc3)c(Cl)cc21
InChIInChI=1S/C29H27Cl2NO6/c30-20-8-4-17(5-9-20)19-2-1-3-21(14-19)32-28(33)18-6-10-22(11-7-18)37-27-16-26-23(15-24(27)31)25(12-13-36-26)38-29(34)35/h4-11,15-16,19,21,25H,1-3,12-14H2,(H,32,33)(H,34,35)
InChIKeyAQGNIBKMCIUUBD-UHFFFAOYSA-N
MW556.44 g/mol
LogP7.76
Rot. Bonds6

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

[6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate (PubChem CID 90339931) has the molecular formula C29H27Cl2NO6 and a molecular weight of 556.44 g/mol. Its IUPAC name is [6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
PubChem CID90339931
Molecular FormulaC29H27Cl2NO6
Molecular Weight556.44 g/mol
Exact Mass555.12
IUPAC Name[6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
SMILESO=C(O)OC1CCOc2cc(Oc3ccc(C(=O)NC4CCCC(c5ccc(Cl)cc5)C4)cc3)c(Cl)cc21
InChIInChI=1S/C29H27Cl2NO6/c30-20-8-4-17(5-9-20)19-2-1-3-21(14-19)32-28(33)18-6-10-22(11-7-18)37-27-16-26-23(15-24(27)31)25(12-13-36-26)38-29(34)35/h4-11,15-16,19,21,25H,1-3,12-14H2,(H,32,33)(H,34,35)
InChIKeyAQGNIBKMCIUUBD-UHFFFAOYSA-N
XLogP7.76
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.44
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67081457
[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-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340044
[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-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340023
sodium 6-chloro-7-[4-[[4-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080893
[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-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340047
[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-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90339999
[6-chloro-7-[4-[2-(2,4-dimethylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340077

Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The IUPAC name of [6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate (CID 90339931) is [6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate.
What is the SMILES notation for [6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The canonical SMILES for [6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate is O=C(O)OC1CCOc2cc(Oc3ccc(C(=O)NC4CCCC(c5ccc(Cl)cc5)C4)cc3)c(Cl)cc21.
What is the InChIKey of [6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The InChIKey is AQGNIBKMCIUUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2NO6/c30-20-8-4-17(5-9-20)19-2-1-3-21(14-19)32-28(33)18-6-10-22(11-7-18)37-27-16-26-23(15-24(27)31)25(12-13-36-26)38-29(34)35/h4-11,15-16,19,21,25H,1-3,12-14H2,(H,32,33)(H,34,35).
What are the key properties of [6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
[6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate has a molecular weight of 556.44 g/mol, XLogP of 7.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate is sourced from PubChem (CID 90339931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).