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

C19H15NaO5 — CID 23701280

IUPACsodium 3-[1-(4-hydroxyphenyl)-3-oxobutyl]-4-oxochromen-2-olate
SMILESCC(=O)CC(c1ccc(O)cc1)c1c([O-])oc2ccccc2c1=O.[Na+]
InChIInChI=1S/C19H16O5.Na/c1-11(20)10-15(12-6-8-13(21)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23;/h2-9,15,21,23H,10H2,1H3;/q;+1/p-1
InChIKeyGSKSZTNQCVRMCA-UHFFFAOYSA-M
MW346.31 g/mol
LogP-0.31
Rot. Bonds4

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

sodium 3-[1-(4-hydroxyphenyl)-3-oxobutyl]-4-oxochromen-2-olate (PubChem CID 23701280) has the molecular formula C19H15NaO5 and a molecular weight of 346.31 g/mol. Its IUPAC name is sodium 3-[1-(4-hydroxyphenyl)-3-oxobutyl]-4-oxochromen-2-olate.

Molecular Properties

Compound Namesodium 3-[1-(4-hydroxyphenyl)-3-oxobutyl]-4-oxochromen-2-olate
PubChem CID23701280
Molecular FormulaC19H15NaO5
Molecular Weight346.31 g/mol
Exact Mass346.08
IUPAC Namesodium 3-[1-(4-hydroxyphenyl)-3-oxobutyl]-4-oxochromen-2-olate
SMILESCC(=O)CC(c1ccc(O)cc1)c1c([O-])oc2ccccc2c1=O.[Na+]
InChIInChI=1S/C19H16O5.Na/c1-11(20)10-15(12-6-8-13(21)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23;/h2-9,15,21,23H,10H2,1H3;/q;+1/p-1
InChIKeyGSKSZTNQCVRMCA-UHFFFAOYSA-M
XLogP-0.31
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54695527
sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate
CID 23708495
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87887550
lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate)
CID 11983133
methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 124878236
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412
2-(dimethylamino)ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54678488
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87484130
[3-[(1R)-1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate
CID 6976816

Frequently Asked Questions

What is the IUPAC name of sodium 3-[1-(4-hydroxyphenyl)-3-oxobutyl]-4-oxochromen-2-olate?
The IUPAC name of sodium 3-[1-(4-hydroxyphenyl)-3-oxobutyl]-4-oxochromen-2-olate (CID 23701280) is sodium 3-[1-(4-hydroxyphenyl)-3-oxobutyl]-4-oxochromen-2-olate.
What is the SMILES notation for sodium 3-[1-(4-hydroxyphenyl)-3-oxobutyl]-4-oxochromen-2-olate?
The canonical SMILES for sodium 3-[1-(4-hydroxyphenyl)-3-oxobutyl]-4-oxochromen-2-olate is CC(=O)CC(c1ccc(O)cc1)c1c([O-])oc2ccccc2c1=O.[Na+].
What is the InChIKey of sodium 3-[1-(4-hydroxyphenyl)-3-oxobutyl]-4-oxochromen-2-olate?
The InChIKey is GSKSZTNQCVRMCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16O5.Na/c1-11(20)10-15(12-6-8-13(21)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23;/h2-9,15,21,23H,10H2,1H3;/q;+1/p-1.
What are the key properties of sodium 3-[1-(4-hydroxyphenyl)-3-oxobutyl]-4-oxochromen-2-olate?
sodium 3-[1-(4-hydroxyphenyl)-3-oxobutyl]-4-oxochromen-2-olate has a molecular weight of 346.31 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[1-(4-hydroxyphenyl)-3-oxobutyl]-4-oxochromen-2-olate is sourced from PubChem (CID 23701280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).