8-bromo-3-(4-hydroxyphenyl)-2H-chromen-7-ol;4-ethyl-3-(4-hydroxyphenyl)-2H-chromen-7-ol;3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol

C48H41BrO9 — CID 160673113

IUPAC8-bromo-3-(4-hydroxyphenyl)-2H-chromen-7-ol;4-ethyl-3-(4-hydroxyphenyl)-2H-chromen-7-ol;3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
SMILESCC1=C(c2ccc(O)cc2)COc2cc(O)ccc21.CCC1=C(c2ccc(O)cc2)COc2cc(O)ccc21.Oc1ccc(C2=Cc3ccc(O)c(Br)c3OC2)cc1
InChIInChI=1S/C17H16O3.C16H14O3.C15H11BrO3/c1-2-14-15-8-7-13(19)9-17(15)20-10-16(14)11-3-5-12(18)6-4-11;1-10-14-7-6-13(18)8-16(14)19-9-15(10)11-2-4-12(17)5-3-11;16-14-13(18)6-3-10-7-11(8-19-15(10)14)9-1-4-12(17)5-2-9/h3-9,18-19H,2,10H2,1H3;2-8,17-18H,9H2,1H3;1-7,17-18H,8H2
InChIKeyRNEPLWWDYYARCQ-UHFFFAOYSA-N
MW841.75 g/mol
LogP11.03
Rot. Bonds4

About 8-bromo-3-(4-hydroxyphenyl)-2H-chromen-7-ol;4-ethyl-3-(4-hydroxyphenyl)-2H-chromen-7-ol;3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol

8-bromo-3-(4-hydroxyphenyl)-2H-chromen-7-ol;4-ethyl-3-(4-hydroxyphenyl)-2H-chromen-7-ol;3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol (PubChem CID 160673113) has the molecular formula C48H41BrO9 and a molecular weight of 841.75 g/mol. Its IUPAC name is 8-bromo-3-(4-hydroxyphenyl)-2H-chromen-7-ol;4-ethyl-3-(4-hydroxyphenyl)-2H-chromen-7-ol;3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol.

Molecular Properties

Compound Name8-bromo-3-(4-hydroxyphenyl)-2H-chromen-7-ol;4-ethyl-3-(4-hydroxyphenyl)-2H-chromen-7-ol;3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
PubChem CID160673113
Molecular FormulaC48H41BrO9
Molecular Weight841.75 g/mol
Exact Mass840.19
IUPAC Name8-bromo-3-(4-hydroxyphenyl)-2H-chromen-7-ol;4-ethyl-3-(4-hydroxyphenyl)-2H-chromen-7-ol;3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
SMILESCC1=C(c2ccc(O)cc2)COc2cc(O)ccc21.CCC1=C(c2ccc(O)cc2)COc2cc(O)ccc21.Oc1ccc(C2=Cc3ccc(O)c(Br)c3OC2)cc1
InChIInChI=1S/C17H16O3.C16H14O3.C15H11BrO3/c1-2-14-15-8-7-13(19)9-17(15)20-10-16(14)11-3-5-12(18)6-4-11;1-10-14-7-6-13(18)8-16(14)19-9-15(10)11-2-4-12(17)5-3-11;16-14-13(18)6-3-10-7-11(8-19-15(10)14)9-1-4-12(17)5-2-9/h3-9,18-19H,2,10H2,1H3;2-8,17-18H,9H2,1H3;1-7,17-18H,8H2
InChIKeyRNEPLWWDYYARCQ-UHFFFAOYSA-N
XLogP11.03
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.75
LogP ≤ 511.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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3-(3-hydroxy-4,5-dimethoxyphenyl)-2H-chromen-7-ol
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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(4-hydroxyphenyl)-2H-chromen-7-ol;4-ethyl-3-(4-hydroxyphenyl)-2H-chromen-7-ol;3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol?
The IUPAC name of 8-bromo-3-(4-hydroxyphenyl)-2H-chromen-7-ol;4-ethyl-3-(4-hydroxyphenyl)-2H-chromen-7-ol;3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol (CID 160673113) is 8-bromo-3-(4-hydroxyphenyl)-2H-chromen-7-ol;4-ethyl-3-(4-hydroxyphenyl)-2H-chromen-7-ol;3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol.
What is the SMILES notation for 8-bromo-3-(4-hydroxyphenyl)-2H-chromen-7-ol;4-ethyl-3-(4-hydroxyphenyl)-2H-chromen-7-ol;3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol?
The canonical SMILES for 8-bromo-3-(4-hydroxyphenyl)-2H-chromen-7-ol;4-ethyl-3-(4-hydroxyphenyl)-2H-chromen-7-ol;3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol is CC1=C(c2ccc(O)cc2)COc2cc(O)ccc21.CCC1=C(c2ccc(O)cc2)COc2cc(O)ccc21.Oc1ccc(C2=Cc3ccc(O)c(Br)c3OC2)cc1.
What is the InChIKey of 8-bromo-3-(4-hydroxyphenyl)-2H-chromen-7-ol;4-ethyl-3-(4-hydroxyphenyl)-2H-chromen-7-ol;3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol?
The InChIKey is RNEPLWWDYYARCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3.C16H14O3.C15H11BrO3/c1-2-14-15-8-7-13(19)9-17(15)20-10-16(14)11-3-5-12(18)6-4-11;1-10-14-7-6-13(18)8-16(14)19-9-15(10)11-2-4-12(17)5-3-11;16-14-13(18)6-3-10-7-11(8-19-15(10)14)9-1-4-12(17)5-2-9/h3-9,18-19H,2,10H2,1H3;2-8,17-18H,9H2,1H3;1-7,17-18H,8H2.
What are the key properties of 8-bromo-3-(4-hydroxyphenyl)-2H-chromen-7-ol;4-ethyl-3-(4-hydroxyphenyl)-2H-chromen-7-ol;3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol?
8-bromo-3-(4-hydroxyphenyl)-2H-chromen-7-ol;4-ethyl-3-(4-hydroxyphenyl)-2H-chromen-7-ol;3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol has a molecular weight of 841.75 g/mol, XLogP of 11.03, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(4-hydroxyphenyl)-2H-chromen-7-ol;4-ethyl-3-(4-hydroxyphenyl)-2H-chromen-7-ol;3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol is sourced from PubChem (CID 160673113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).