4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one

C18H16O4 — CID 54704412

IUPAC4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
SMILESCCC(c1ccc(O)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H16O4/c1-2-13(11-7-9-12(19)10-8-11)16-17(20)14-5-3-4-6-15(14)22-18(16)21/h3-10,13,19-20H,2H2,1H3
InChIKeyZPNYHQZRGWFLST-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.75
Rot. Bonds3

About 4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one

4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one (PubChem CID 54704412) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
PubChem CID54704412
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
SMILESCCC(c1ccc(O)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H16O4/c1-2-13(11-7-9-12(19)10-8-11)16-17(20)14-5-3-4-6-15(14)22-18(16)21/h3-10,13,19-20H,2H2,1H3
InChIKeyZPNYHQZRGWFLST-UHFFFAOYSA-N
XLogP3.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione
CID 87581664
3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one
CID 54724918
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
N-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanamide
CID 165351053
3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one
CID 56998907
4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one
CID 71441489
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54695527
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)
CID 126465817
3-(1,3-diphenylpropyl)-4-hydroxychromen-2-one
CID 54711496
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one (CID 54704412) is 4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one is CCC(c1ccc(O)cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one?
The InChIKey is ZPNYHQZRGWFLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-2-13(11-7-9-12(19)10-8-11)16-17(20)14-5-3-4-6-15(14)22-18(16)21/h3-10,13,19-20H,2H2,1H3.
What are the key properties of 4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one?
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one has a molecular weight of 296.32 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one is sourced from PubChem (CID 54704412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).