[6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate

C28H25Cl2NO6 — CID 90339999

IUPAC[6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
SMILESO=C(O)OC1CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(Cl)cc4Cl)cc3)c(C3CC3)cc21
InChIInChI=1S/C28H25Cl2NO6/c29-19-6-3-17(23(30)13-19)9-11-31-27(32)18-4-7-20(8-5-18)36-26-15-25-22(14-21(26)16-1-2-16)24(10-12-35-25)37-28(33)34/h3-8,13-16,24H,1-2,9-12H2,(H,31,32)(H,33,34)
InChIKeyQOUDKQYYVCTMTO-UHFFFAOYSA-N
MW542.42 g/mol
LogP7.15
Rot. Bonds8

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

[6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate (PubChem CID 90339999) has the molecular formula C28H25Cl2NO6 and a molecular weight of 542.42 g/mol. Its IUPAC name is [6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
PubChem CID90339999
Molecular FormulaC28H25Cl2NO6
Molecular Weight542.42 g/mol
Exact Mass541.11
IUPAC Name[6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
SMILESO=C(O)OC1CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(Cl)cc4Cl)cc3)c(C3CC3)cc21
InChIInChI=1S/C28H25Cl2NO6/c29-19-6-3-17(23(30)13-19)9-11-31-27(32)18-4-7-20(8-5-18)36-26-15-25-22(14-21(26)16-1-2-16)24(10-12-35-25)37-28(33)34/h3-8,13-16,24H,1-2,9-12H2,(H,31,32)(H,33,34)
InChIKeyQOUDKQYYVCTMTO-UHFFFAOYSA-N
XLogP7.15
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.42
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90339923
[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-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-dimethylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340077
(4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822690
(4R)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822689
[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-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340072
[6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340023
sodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67166812
6-chloro-7-[4-[2-(4-chloro-2-methylsulfanylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080392
CID 89121448
CID 89121448

Frequently Asked Questions

What is the IUPAC name of [6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The IUPAC name of [6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate (CID 90339999) is [6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate.
What is the SMILES notation for [6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The canonical SMILES for [6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate is O=C(O)OC1CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(Cl)cc4Cl)cc3)c(C3CC3)cc21.
What is the InChIKey of [6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
The InChIKey is QOUDKQYYVCTMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2NO6/c29-19-6-3-17(23(30)13-19)9-11-31-27(32)18-4-7-20(8-5-18)36-26-15-25-22(14-21(26)16-1-2-16)24(10-12-35-25)37-28(33)34/h3-8,13-16,24H,1-2,9-12H2,(H,31,32)(H,33,34).
What are the key properties of [6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate?
[6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate has a molecular weight of 542.42 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate is sourced from PubChem (CID 90339999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).