[3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate

C17H11BrO5 — CID 132583696

IUPAC[3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cc3ccc(O)cc3oc2=O)c(Br)c1
InChIInChI=1S/C17H11BrO5/c1-9(19)22-12-4-5-13(15(18)8-12)14-6-10-2-3-11(20)7-16(10)23-17(14)21/h2-8,20H,1H3
InChIKeyJKCYVRJOMYIXOB-UHFFFAOYSA-N
MW375.17 g/mol
LogP3.85
Rot. Bonds2

About [3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate

[3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate (PubChem CID 132583696) has the molecular formula C17H11BrO5 and a molecular weight of 375.17 g/mol. Its IUPAC name is [3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate
PubChem CID132583696
Molecular FormulaC17H11BrO5
Molecular Weight375.17 g/mol
Exact Mass373.98
IUPAC Name[3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cc3ccc(O)cc3oc2=O)c(Br)c1
InChIInChI=1S/C17H11BrO5/c1-9(19)22-12-4-5-13(15(18)8-12)14-6-10-2-3-11(20)7-16(10)23-17(14)21/h2-8,20H,1H3
InChIKeyJKCYVRJOMYIXOB-UHFFFAOYSA-N
XLogP3.85
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.17
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5,7-dihydroxy-2-oxochromen-3-yl)phenyl] acetate
CID 132583694
(3-acetyl-2-oxochromen-7-yl) acetate
CID 3905048
7-hydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)chromen-2-one
CID 71722134
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
3-(2-hydroxy-5-methoxyphenyl)-7-methoxychromen-2-one
CID 156776464
3-(2,4-diethylphenyl)-7-hydroxychromen-2-one
CID 126606459
3-(4-bromophenyl)-7-hydroxychromen-2-one
CID 5393163
(6-hydroxyanthracen-2-yl) acetate
CID 58800514
7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 146412159
2-(2-hydroxy-4-methoxyphenyl)-1-benzofuran-6-ol
CID 641806
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate
CID 58402382
3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one
CID 145263250

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate?
The IUPAC name of [3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate (CID 132583696) is [3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate.
What is the SMILES notation for [3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate?
The canonical SMILES for [3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2cc3ccc(O)cc3oc2=O)c(Br)c1.
What is the InChIKey of [3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate?
The InChIKey is JKCYVRJOMYIXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO5/c1-9(19)22-12-4-5-13(15(18)8-12)14-6-10-2-3-11(20)7-16(10)23-17(14)21/h2-8,20H,1H3.
What are the key properties of [3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate?
[3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate has a molecular weight of 375.17 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(7-hydroxy-2-oxochromen-3-yl)phenyl] acetate is sourced from PubChem (CID 132583696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).