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

C19H21BrO5 — CID 78236801

IUPACethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
SMILESCCOC(=O)COC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1
InChIInChI=1S/C19H21BrO5/c1-2-23-18(21)11-24-14-7-8-15-17(9-14)25-10-16(19(15)22)12-3-5-13(20)6-4-12/h3-6,10,14-15,17H,2,7-9,11H2,1H3
InChIKeyQQQLNSZZSMKVQS-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.51
Rot. Bonds5

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

ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate (PubChem CID 78236801) has the molecular formula C19H21BrO5 and a molecular weight of 409.28 g/mol. Its IUPAC name is ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
PubChem CID78236801
Molecular FormulaC19H21BrO5
Molecular Weight409.28 g/mol
Exact Mass408.06
IUPAC Nameethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
SMILESCCOC(=O)COC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1
InChIInChI=1S/C19H21BrO5/c1-2-23-18(21)11-24-14-7-8-15-17(9-14)25-10-16(19(15)22)12-3-5-13(20)6-4-12/h3-6,10,14-15,17H,2,7-9,11H2,1H3
InChIKeyQQQLNSZZSMKVQS-UHFFFAOYSA-N
XLogP3.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]acetate?
The IUPAC name of ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate (CID 78236801) is ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate is CCOC(=O)COC1CCC2C(=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]acetate?
The InChIKey is QQQLNSZZSMKVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO5/c1-2-23-18(21)11-24-14-7-8-15-17(9-14)25-10-16(19(15)22)12-3-5-13(20)6-4-12/h3-6,10,14-15,17H,2,7-9,11H2,1H3.
What are the key properties of ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate has a molecular weight of 409.28 g/mol, XLogP of 3.51, 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]acetate is sourced from PubChem (CID 78236801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).