propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate

C21H20O5 — CID 87781345

IUPACpropyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
SMILESCCCOC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C21H20O5/c1-2-12-25-18(22)13-16(14-8-4-3-5-9-14)19-20(23)15-10-6-7-11-17(15)26-21(19)24/h3-11,16,23H,2,12-13H2,1H3
InChIKeyHDPPEVGLHOZUGM-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.97
Rot. Bonds6

About propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate

propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate (PubChem CID 87781345) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namepropyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
PubChem CID87781345
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Namepropyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
SMILESCCCOC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C21H20O5/c1-2-12-25-18(22)13-16(14-8-4-3-5-9-14)19-20(23)15-10-6-7-11-17(15)26-21(19)24/h3-11,16,23H,2,12-13H2,1H3
InChIKeyHDPPEVGLHOZUGM-UHFFFAOYSA-N
XLogP3.97
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)
CID 126465817
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87484130
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 99984388
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54695527
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one
CID 139833895
N-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanamide
CID 165351053
4-hydroxy-3-[3-oxo-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one
CID 54684642
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412

Frequently Asked Questions

What is the IUPAC name of propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate?
The IUPAC name of propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate (CID 87781345) is propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate.
What is the SMILES notation for propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate?
The canonical SMILES for propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate is CCCOC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate?
The InChIKey is HDPPEVGLHOZUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-2-12-25-18(22)13-16(14-8-4-3-5-9-14)19-20(23)15-10-6-7-11-17(15)26-21(19)24/h3-11,16,23H,2,12-13H2,1H3.
What are the key properties of propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate?
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate has a molecular weight of 352.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate is sourced from PubChem (CID 87781345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).