[3-bromo-4-(5,7-dihydroxy-2-oxochromen-3-yl)phenyl] acetate

C17H11BrO6 — CID 132583694

IUPAC[3-bromo-4-(5,7-dihydroxy-2-oxochromen-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cc3c(O)cc(O)cc3oc2=O)c(Br)c1
InChIInChI=1S/C17H11BrO6/c1-8(19)23-10-2-3-11(14(18)6-10)12-7-13-15(21)4-9(20)5-16(13)24-17(12)22/h2-7,20-21H,1H3
InChIKeyAKXNOTWWYDONNH-UHFFFAOYSA-N
MW391.17 g/mol
LogP3.56
Rot. Bonds2

About [3-bromo-4-(5,7-dihydroxy-2-oxochromen-3-yl)phenyl] acetate

[3-bromo-4-(5,7-dihydroxy-2-oxochromen-3-yl)phenyl] acetate (PubChem CID 132583694) has the molecular formula C17H11BrO6 and a molecular weight of 391.17 g/mol. Its IUPAC name is [3-bromo-4-(5,7-dihydroxy-2-oxochromen-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-bromo-4-(5,7-dihydroxy-2-oxochromen-3-yl)phenyl] acetate
PubChem CID132583694
Molecular FormulaC17H11BrO6
Molecular Weight391.17 g/mol
Exact Mass389.97
IUPAC Name[3-bromo-4-(5,7-dihydroxy-2-oxochromen-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cc3c(O)cc(O)cc3oc2=O)c(Br)c1
InChIInChI=1S/C17H11BrO6/c1-8(19)23-10-2-3-11(14(18)6-10)12-7-13-15(21)4-9(20)5-16(13)24-17(12)22/h2-7,20-21H,1H3
InChIKeyAKXNOTWWYDONNH-UHFFFAOYSA-N
XLogP3.56
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.17
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate
CID 132583696
(7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate
CID 19929885
(4,7-dihydroxy-2-oxochromen-3-yl) acetate
CID 54735281
methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate
CID 134867768
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
(1,3-dibromoazulen-5-yl) acetate
CID 23261467
(2-benzoyl-4-hydroxy-1-benzofuran-6-yl) acetate
CID 23988914
2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate
CID 23643937
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
(2,6-dibromo-4-hydroxyphenyl) acetate
CID 70199950
(8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide
CID 90484364
(4-oxochromen-7-yl) acetate
CID 20979816

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(5,7-dihydroxy-2-oxochromen-3-yl)phenyl] acetate?
The IUPAC name of [3-bromo-4-(5,7-dihydroxy-2-oxochromen-3-yl)phenyl] acetate (CID 132583694) is [3-bromo-4-(5,7-dihydroxy-2-oxochromen-3-yl)phenyl] acetate.
What is the SMILES notation for [3-bromo-4-(5,7-dihydroxy-2-oxochromen-3-yl)phenyl] acetate?
The canonical SMILES for [3-bromo-4-(5,7-dihydroxy-2-oxochromen-3-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2cc3c(O)cc(O)cc3oc2=O)c(Br)c1.
What is the InChIKey of [3-bromo-4-(5,7-dihydroxy-2-oxochromen-3-yl)phenyl] acetate?
The InChIKey is AKXNOTWWYDONNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO6/c1-8(19)23-10-2-3-11(14(18)6-10)12-7-13-15(21)4-9(20)5-16(13)24-17(12)22/h2-7,20-21H,1H3.
What are the key properties of [3-bromo-4-(5,7-dihydroxy-2-oxochromen-3-yl)phenyl] acetate?
[3-bromo-4-(5,7-dihydroxy-2-oxochromen-3-yl)phenyl] acetate has a molecular weight of 391.17 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(5,7-dihydroxy-2-oxochromen-3-yl)phenyl] acetate is sourced from PubChem (CID 132583694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).