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

C21H22O5 — CID 87573197

IUPACethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
SMILESCC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.CCO
InChIInChI=1S/C19H16O4.C2H6O/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;1-2-3/h2-10,15,21H,11H2,1H3;3H,2H2,1H3
InChIKeySIEMBTNSRMAIFV-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.61
Rot. Bonds4

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

ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (PubChem CID 87573197) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one.

Molecular Properties

Compound Nameethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
PubChem CID87573197
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Nameethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
SMILESCC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.CCO
InChIInChI=1S/C19H16O4.C2H6O/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;1-2-3/h2-10,15,21H,11H2,1H3;3H,2H2,1H3
InChIKeySIEMBTNSRMAIFV-UHFFFAOYSA-N
XLogP3.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87484130
2-(dimethylamino)ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54678488
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
sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)
CID 126465817
chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87887550
7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54690017
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
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
sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54718456

Frequently Asked Questions

What is the IUPAC name of ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The IUPAC name of ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (CID 87573197) is ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one.
What is the SMILES notation for ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The canonical SMILES for ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.CCO.
What is the InChIKey of ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The InChIKey is SIEMBTNSRMAIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4.C2H6O/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;1-2-3/h2-10,15,21H,11H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one has a molecular weight of 354.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is sourced from PubChem (CID 87573197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).