sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate

C19H14BrNaO4 — CID 23708495

IUPACsodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate
SMILESCC(=O)CC(c1ccc(Br)cc1)c1c([O-])c2ccccc2oc1=O.[Na+]
InChIInChI=1S/C19H15BrO4.Na/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23;/h2-9,15,22H,10H2,1H3;/q;+1/p-1
InChIKeyQBILYZVBVJIWSI-UHFFFAOYSA-M
MW409.21 g/mol
LogP0.74
Rot. Bonds4

About sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate

sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate (PubChem CID 23708495) has the molecular formula C19H14BrNaO4 and a molecular weight of 409.21 g/mol. Its IUPAC name is sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate.

Molecular Properties

Compound Namesodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate
PubChem CID23708495
Molecular FormulaC19H14BrNaO4
Molecular Weight409.21 g/mol
Exact Mass408.00
IUPAC Namesodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate
SMILESCC(=O)CC(c1ccc(Br)cc1)c1c([O-])c2ccccc2oc1=O.[Na+]
InChIInChI=1S/C19H15BrO4.Na/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23;/h2-9,15,22H,10H2,1H3;/q;+1/p-1
InChIKeyQBILYZVBVJIWSI-UHFFFAOYSA-M
XLogP0.74
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.21
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate)
CID 11983133
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54695527
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
sodium 3-[1-(4-hydroxyphenyl)-3-oxobutyl]-4-oxochromen-2-olate
CID 23701280
[3-[(1R)-1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate
CID 6976816
3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one
CID 54706753
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87484130
[2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate
CID 87764260
chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87887550
2-(dimethylamino)ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54678488

Frequently Asked Questions

What is the IUPAC name of sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate?
The IUPAC name of sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate (CID 23708495) is sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate.
What is the SMILES notation for sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate?
The canonical SMILES for sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate is CC(=O)CC(c1ccc(Br)cc1)c1c([O-])c2ccccc2oc1=O.[Na+].
What is the InChIKey of sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate?
The InChIKey is QBILYZVBVJIWSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15BrO4.Na/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23;/h2-9,15,22H,10H2,1H3;/q;+1/p-1.
What are the key properties of sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate?
sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate has a molecular weight of 409.21 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate is sourced from PubChem (CID 23708495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).