sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)

C42H42NaO9+ — CID 126465817

IUPACsodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)
SMILESCCC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.CCC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.CCO.[Na+]
InChIInChI=1S/2C20H18O4.C2H6O.Na/c2*1-2-14(21)12-16(13-8-4-3-5-9-13)18-19(22)15-10-6-7-11-17(15)24-20(18)23;1-2-3;/h2*3-11,16,22H,2,12H2,1H3;3H,2H2,1H3;/q;;;+1
InChIKeyXHCVBHSWLXZCIA-UHFFFAOYSA-N
MW713.78 g/mol
LogP5.00
Rot. Bonds10

About sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)

sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one) (PubChem CID 126465817) has the molecular formula C42H42NaO9+ and a molecular weight of 713.78 g/mol. Its IUPAC name is sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one).

Molecular Properties

Compound Namesodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)
PubChem CID126465817
Molecular FormulaC42H42NaO9+
Molecular Weight713.78 g/mol
Exact Mass713.27
IUPAC Namesodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)
SMILESCCC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.CCC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.CCO.[Na+]
InChIInChI=1S/2C20H18O4.C2H6O.Na/c2*1-2-14(21)12-16(13-8-4-3-5-9-13)18-19(22)15-10-6-7-11-17(15)24-20(18)23;1-2-3;/h2*3-11,16,22H,2,12H2,1H3;3H,2H2,1H3;/q;;;+1
InChIKeyXHCVBHSWLXZCIA-UHFFFAOYSA-N
XLogP5.00
TPSA155.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.78
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
N-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanamide
CID 165351053
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
4-hydroxy-3-[(1R)-3-oxo-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one
CID 92857705
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
4-hydroxy-3-[3-oxo-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one
CID 54684642
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54695527
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412
4-hydroxy-3-(3-oxo-1-phenyl-5-pyrrolidin-1-ylpentyl)chromen-2-one;hydrochloride
CID 54695470

Frequently Asked Questions

What is the IUPAC name of sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)?
The IUPAC name of sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one) (CID 126465817) is sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one).
What is the SMILES notation for sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)?
The canonical SMILES for sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one) is CCC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.CCC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.CCO.[Na+].
What is the InChIKey of sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)?
The InChIKey is XHCVBHSWLXZCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18O4.C2H6O.Na/c2*1-2-14(21)12-16(13-8-4-3-5-9-13)18-19(22)15-10-6-7-11-17(15)24-20(18)23;1-2-3;/h2*3-11,16,22H,2,12H2,1H3;3H,2H2,1H3;/q;;;+1.
What are the key properties of sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)?
sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one) has a molecular weight of 713.78 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one) is sourced from PubChem (CID 126465817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).