[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate

C20H24BrNO5 — CID 78213520

IUPAC[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC1CCC2C(=O)C(Oc3ccccc3Br)=COC2C1
InChIInChI=1S/C20H24BrNO5/c1-3-22(4-2)20(24)26-13-9-10-14-17(11-13)25-12-18(19(14)23)27-16-8-6-5-7-15(16)21/h5-8,12-14,17H,3-4,9-11H2,1-2H3
InChIKeyNFMSSDWRBFGWRY-UHFFFAOYSA-N
MW438.32 g/mol
LogP4.28
Rot. Bonds5

About [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate

[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate (PubChem CID 78213520) has the molecular formula C20H24BrNO5 and a molecular weight of 438.32 g/mol. Its IUPAC name is [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate
PubChem CID78213520
Molecular FormulaC20H24BrNO5
Molecular Weight438.32 g/mol
Exact Mass437.08
IUPAC Name[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC1CCC2C(=O)C(Oc3ccccc3Br)=COC2C1
InChIInChI=1S/C20H24BrNO5/c1-3-22(4-2)20(24)26-13-9-10-14-17(11-13)25-12-18(19(14)23)27-16-8-6-5-7-15(16)21/h5-8,12-14,17H,3-4,9-11H2,1-2H3
InChIKeyNFMSSDWRBFGWRY-UHFFFAOYSA-N
XLogP4.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate?
The IUPAC name of [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate (CID 78213520) is [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate.
What is the SMILES notation for [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate?
The canonical SMILES for [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate is CCN(CC)C(=O)OC1CCC2C(=O)C(Oc3ccccc3Br)=COC2C1.
What is the InChIKey of [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate?
The InChIKey is NFMSSDWRBFGWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO5/c1-3-22(4-2)20(24)26-13-9-10-14-17(11-13)25-12-18(19(14)23)27-16-8-6-5-7-15(16)21/h5-8,12-14,17H,3-4,9-11H2,1-2H3.
What are the key properties of [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate?
[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate has a molecular weight of 438.32 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate is sourced from PubChem (CID 78213520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).