4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one

C18H16O4 — CID 71441489

IUPAC4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one
SMILESCCC(c1ccccc1)c1c(O)c2cccc(O)c2oc1=O
InChIInChI=1S/C18H16O4/c1-2-12(11-7-4-3-5-8-11)15-16(20)13-9-6-10-14(19)17(13)22-18(15)21/h3-10,12,19-20H,2H2,1H3
InChIKeyDKNXIPNBVAVYAP-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.75
Rot. Bonds3

About 4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one

4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one (PubChem CID 71441489) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one.

Molecular Properties

Compound Name4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one
PubChem CID71441489
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one
SMILESCCC(c1ccccc1)c1c(O)c2cccc(O)c2oc1=O
InChIInChI=1S/C18H16O4/c1-2-12(11-7-4-3-5-8-11)15-16(20)13-9-6-10-14(19)17(13)22-18(15)21/h3-10,12,19-20H,2H2,1H3
InChIKeyDKNXIPNBVAVYAP-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-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412
4,8-dihydroxy-3-phenylchromen-2-one
CID 54721333
4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione
CID 87581664
2,2-bis(8-ethyl-4-hydroxy-2-oxochromen-3-yl)acetic acid
CID 54678090
4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one
CID 54728306
4-hydroxy-6-[(1R,2R)-1-hydroxy-1-phenylbutan-2-yl]-3-(1-phenylpropyl)pyran-2-one
CID 70106567
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
3-(1-phenylpropyl)benzene-1,2-diol
CID 139729676
N-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanamide
CID 165351053
[2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate
CID 126456034
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

Frequently Asked Questions

What is the IUPAC name of 4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one?
The IUPAC name of 4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one (CID 71441489) is 4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one.
What is the SMILES notation for 4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one?
The canonical SMILES for 4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one is CCC(c1ccccc1)c1c(O)c2cccc(O)c2oc1=O.
What is the InChIKey of 4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one?
The InChIKey is DKNXIPNBVAVYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-2-12(11-7-4-3-5-8-11)15-16(20)13-9-6-10-14(19)17(13)22-18(15)21/h3-10,12,19-20H,2H2,1H3.
What are the key properties of 4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one?
4,8-dihydroxy-3-(1-phenylpropyl)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 4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one is sourced from PubChem (CID 71441489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).