sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

C19H16NaO4+ — CID 54710741

IUPACsodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
SMILESCC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.[Na+]
InChIInChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1
InChIKeyKYITYFHKDODNCQ-UHFFFAOYSA-N
MW331.32 g/mol
LogP0.61
Rot. Bonds4

About sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (PubChem CID 54710741) has the molecular formula C19H16NaO4+ and a molecular weight of 331.32 g/mol. Its IUPAC name is sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one.

Molecular Properties

Compound Namesodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
PubChem CID54710741
Molecular FormulaC19H16NaO4+
Molecular Weight331.32 g/mol
Exact Mass331.09
IUPAC Namesodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
SMILESCC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.[Na+]
InChIInChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1
InChIKeyKYITYFHKDODNCQ-UHFFFAOYSA-N
XLogP0.61
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
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
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87484130
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
sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54718456
sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)
CID 126465817
7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54690017
3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54689800
4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one
CID 102418785
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345

Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The IUPAC name of sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (CID 54710741) is sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one.
What is the SMILES notation for sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The canonical SMILES for sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.[Na+].
What is the InChIKey of sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The InChIKey is KYITYFHKDODNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1.
What are the key properties of sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one has a molecular weight of 331.32 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is sourced from PubChem (CID 54710741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).