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

C24H23BrO5 — CID 78237804

IUPAC[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate
SMILESCc1ccc(C)c(OC2=COC3CC(OC(=O)c4ccc(Br)cc4)CCC3C2=O)c1
InChIInChI=1S/C24H23BrO5/c1-14-3-4-15(2)20(11-14)30-22-13-28-21-12-18(9-10-19(21)23(22)26)29-24(27)16-5-7-17(25)8-6-16/h3-8,11,13,18-19,21H,9-10,12H2,1-2H3
InChIKeyOEOOYRAEHKRUOL-UHFFFAOYSA-N
MW471.35 g/mol
LogP5.28
Rot. Bonds4

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

[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate (PubChem CID 78237804) has the molecular formula C24H23BrO5 and a molecular weight of 471.35 g/mol. Its IUPAC name is [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate
PubChem CID78237804
Molecular FormulaC24H23BrO5
Molecular Weight471.35 g/mol
Exact Mass470.07
IUPAC Name[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate
SMILESCc1ccc(C)c(OC2=COC3CC(OC(=O)c4ccc(Br)cc4)CCC3C2=O)c1
InChIInChI=1S/C24H23BrO5/c1-14-3-4-15(2)20(11-14)30-22-13-28-21-12-18(9-10-19(21)23(22)26)29-24(27)16-5-7-17(25)8-6-16/h3-8,11,13,18-19,21H,9-10,12H2,1-2H3
InChIKeyOEOOYRAEHKRUOL-UHFFFAOYSA-N
XLogP5.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.35
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate with MolForge

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Related Compounds

Ethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxo-chromene-2-carboxylate
CID 11704136
3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 56641508
methyl 2-((3-(2-bromophenoxy)-4-oxo-4H-chromen-7-yl)oxy)acetate
CID 1185383
Methyl 6-[(3-bromophenyl)methoxy]-4-oxochromene-3-carboxylate
CID 70684340
(E)-3-(4-bromophenyl)-1-[2,4-dimethoxy-6-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 145954931
(E)-3-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one
CID 25133582
3-[(4-Bromophenyl)methoxy]-5,7-dihydroxy-2-phenyl-chromen-4-one
CID 52944605
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-bromophenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate
CID 145960698
7-[2-(4-Bromophenyl)-2-oxoethoxy]-6-methoxychromen-2-one
CID 71508256
(5Z)-3-(4-bromobenzoyl)-4-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]furan-2-one
CID 168281442
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-bromophenyl)-7-methyl-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate
CID 145962373
Propan-2-yl 2-[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 4401499

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate?
The IUPAC name of [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate (CID 78237804) is [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate.
What is the SMILES notation for [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate?
The canonical SMILES for [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate is Cc1ccc(C)c(OC2=COC3CC(OC(=O)c4ccc(Br)cc4)CCC3C2=O)c1.
What is the InChIKey of [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate?
The InChIKey is OEOOYRAEHKRUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrO5/c1-14-3-4-15(2)20(11-14)30-22-13-28-21-12-18(9-10-19(21)23(22)26)29-24(27)16-5-7-17(25)8-6-16/h3-8,11,13,18-19,21H,9-10,12H2,1-2H3.
What are the key properties of [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate?
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate has a molecular weight of 471.35 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate is sourced from PubChem (CID 78237804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).