[3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate

C23H21BrO6 — CID 78224357

IUPAC[3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate
SMILESCOc1cccc(OC2=COC3CC(OC(=O)c4ccccc4Br)CCC3C2=O)c1
InChIInChI=1S/C23H21BrO6/c1-27-14-5-4-6-15(11-14)29-21-13-28-20-12-16(9-10-18(20)22(21)25)30-23(26)17-7-2-3-8-19(17)24/h2-8,11,13,16,18,20H,9-10,12H2,1H3
InChIKeyOOLHDHDEYNUULO-UHFFFAOYSA-N
MW473.32 g/mol
LogP4.67
Rot. Bonds5

About [3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate

[3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate (PubChem CID 78224357) has the molecular formula C23H21BrO6 and a molecular weight of 473.32 g/mol. Its IUPAC name is [3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate
PubChem CID78224357
Molecular FormulaC23H21BrO6
Molecular Weight473.32 g/mol
Exact Mass472.05
IUPAC Name[3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate
SMILESCOc1cccc(OC2=COC3CC(OC(=O)c4ccccc4Br)CCC3C2=O)c1
InChIInChI=1S/C23H21BrO6/c1-27-14-5-4-6-15(11-14)29-21-13-28-20-12-16(9-10-18(20)22(21)25)30-23(26)17-7-2-3-8-19(17)24/h2-8,11,13,16,18,20H,9-10,12H2,1H3
InChIKeyOOLHDHDEYNUULO-UHFFFAOYSA-N
XLogP4.67
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate?
The IUPAC name of [3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate (CID 78224357) is [3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate.
What is the SMILES notation for [3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate?
The canonical SMILES for [3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate is COc1cccc(OC2=COC3CC(OC(=O)c4ccccc4Br)CCC3C2=O)c1.
What is the InChIKey of [3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate?
The InChIKey is OOLHDHDEYNUULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO6/c1-27-14-5-4-6-15(11-14)29-21-13-28-20-12-16(9-10-18(20)22(21)25)30-23(26)17-7-2-3-8-19(17)24/h2-8,11,13,16,18,20H,9-10,12H2,1H3.
What are the key properties of [3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate?
[3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate has a molecular weight of 473.32 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate is sourced from PubChem (CID 78224357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).