ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate

C20H23BrO5 — CID 78224328

IUPACethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
SMILESCCOC(=O)C(C)OC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1
InChIInChI=1S/C20H23BrO5/c1-3-24-20(23)12(2)26-15-8-9-16-18(10-15)25-11-17(19(16)22)13-4-6-14(21)7-5-13/h4-7,11-12,15-16,18H,3,8-10H2,1-2H3
InChIKeyRPEHJJGVYRPBPW-UHFFFAOYSA-N
MW423.30 g/mol
LogP3.89
Rot. Bonds5

About ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate

ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate (PubChem CID 78224328) has the molecular formula C20H23BrO5 and a molecular weight of 423.30 g/mol. Its IUPAC name is ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
PubChem CID78224328
Molecular FormulaC20H23BrO5
Molecular Weight423.30 g/mol
Exact Mass422.07
IUPAC Nameethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
SMILESCCOC(=O)C(C)OC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1
InChIInChI=1S/C20H23BrO5/c1-3-24-20(23)12(2)26-15-8-9-16-18(10-15)25-11-17(19(16)22)13-4-6-14(21)7-5-13/h4-7,11-12,15-16,18H,3,8-10H2,1-2H3
InChIKeyRPEHJJGVYRPBPW-UHFFFAOYSA-N
XLogP3.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
The IUPAC name of ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate (CID 78224328) is ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate.
What is the SMILES notation for ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
The canonical SMILES for ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate is CCOC(=O)C(C)OC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1.
What is the InChIKey of ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
The InChIKey is RPEHJJGVYRPBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO5/c1-3-24-20(23)12(2)26-15-8-9-16-18(10-15)25-11-17(19(16)22)13-4-6-14(21)7-5-13/h4-7,11-12,15-16,18H,3,8-10H2,1-2H3.
What are the key properties of ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate has a molecular weight of 423.30 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate is sourced from PubChem (CID 78224328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).