3-bromo-4-oxo-2,3-diphenylchromen-2-olate

C21H14BrO3- — CID 134840633

IUPAC3-bromo-4-oxo-2,3-diphenylchromen-2-olate
SMILESO=C1c2ccccc2OC([O-])(c2ccccc2)C1(Br)c1ccccc1
InChIInChI=1S/C21H14BrO3/c22-20(15-9-3-1-4-10-15)19(23)17-13-7-8-14-18(17)25-21(20,24)16-11-5-2-6-12-16/h1-14H/q-1
InChIKeyMBXJSDOECVTSOH-UHFFFAOYSA-N
MW394.24 g/mol
LogP3.77
Rot. Bonds2

About 3-bromo-4-oxo-2,3-diphenylchromen-2-olate

3-bromo-4-oxo-2,3-diphenylchromen-2-olate (PubChem CID 134840633) has the molecular formula C21H14BrO3- and a molecular weight of 394.24 g/mol. Its IUPAC name is 3-bromo-4-oxo-2,3-diphenylchromen-2-olate.

Molecular Properties

Compound Name3-bromo-4-oxo-2,3-diphenylchromen-2-olate
PubChem CID134840633
Molecular FormulaC21H14BrO3-
Molecular Weight394.24 g/mol
Exact Mass393.01
IUPAC Name3-bromo-4-oxo-2,3-diphenylchromen-2-olate
SMILESO=C1c2ccccc2OC([O-])(c2ccccc2)C1(Br)c1ccccc1
InChIInChI=1S/C21H14BrO3/c22-20(15-9-3-1-4-10-15)19(23)17-13-7-8-14-18(17)25-21(20,24)16-11-5-2-6-12-16/h1-14H/q-1
InChIKeyMBXJSDOECVTSOH-UHFFFAOYSA-N
XLogP3.77
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(dimethylamino)-2-phenyl-1-benzofuran-3-one
CID 139129040
(3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite
CID 15189154
2-methoxy-2-methyl-1-benzofuran-3-one
CID 13400306
2,2-bis(trifluoromethyl)-1-benzofuran-3-one
CID 13384251
(1aS,7aR)-7a-phenyl-1aH-oxireno[2,3-b]chromen-7-one
CID 13430215
9a-phenyl-2H-furo[2,3-b]chromen-4-one
CID 91465607
(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite
CID 10756814
2-amino-2-phenylindene-1,3-dione
CID 12652647
3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one
CID 11140652
2-heptyl-2-phenyl-3H-chromen-4-one
CID 174261212
3-methyl-3-sulfanyl-2H-chromen-4-one
CID 174301602
2-bromo-2-phenylcyclopenta[b]naphthalene-1,3-dione
CID 71393417

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-oxo-2,3-diphenylchromen-2-olate?
The IUPAC name of 3-bromo-4-oxo-2,3-diphenylchromen-2-olate (CID 134840633) is 3-bromo-4-oxo-2,3-diphenylchromen-2-olate.
What is the SMILES notation for 3-bromo-4-oxo-2,3-diphenylchromen-2-olate?
The canonical SMILES for 3-bromo-4-oxo-2,3-diphenylchromen-2-olate is O=C1c2ccccc2OC([O-])(c2ccccc2)C1(Br)c1ccccc1.
What is the InChIKey of 3-bromo-4-oxo-2,3-diphenylchromen-2-olate?
The InChIKey is MBXJSDOECVTSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrO3/c22-20(15-9-3-1-4-10-15)19(23)17-13-7-8-14-18(17)25-21(20,24)16-11-5-2-6-12-16/h1-14H/q-1.
What are the key properties of 3-bromo-4-oxo-2,3-diphenylchromen-2-olate?
3-bromo-4-oxo-2,3-diphenylchromen-2-olate has a molecular weight of 394.24 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-oxo-2,3-diphenylchromen-2-olate is sourced from PubChem (CID 134840633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).