4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one

C21H22O4 — CID 54728306

IUPAC4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one
SMILESCCC(c1ccccc1)c1c(O)c2ccc(OC(C)C)cc2oc1=O
InChIInChI=1S/C21H22O4/c1-4-16(14-8-6-5-7-9-14)19-20(22)17-11-10-15(24-13(2)3)12-18(17)25-21(19)23/h5-13,16,22H,4H2,1-3H3
InChIKeyASAFXGIMEJEWPF-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.83
Rot. Bonds5

About 4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one

4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one (PubChem CID 54728306) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one
PubChem CID54728306
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one
SMILESCCC(c1ccccc1)c1c(O)c2ccc(OC(C)C)cc2oc1=O
InChIInChI=1S/C21H22O4/c1-4-16(14-8-6-5-7-9-14)19-20(22)17-11-10-15(24-13(2)3)12-18(17)25-21(19)23/h5-13,16,22H,4H2,1-3H3
InChIKeyASAFXGIMEJEWPF-UHFFFAOYSA-N
XLogP4.83
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.83
H-Bond Donors ≤ 51
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
7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54690017
4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one
CID 71441489
4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione
CID 87581664
2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid
CID 87969106
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
N-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanamide
CID 165351053
(2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 906268
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-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one?
The IUPAC name of 4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one (CID 54728306) is 4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one?
The canonical SMILES for 4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one is CCC(c1ccccc1)c1c(O)c2ccc(OC(C)C)cc2oc1=O.
What is the InChIKey of 4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one?
The InChIKey is ASAFXGIMEJEWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-4-16(14-8-6-5-7-9-14)19-20(22)17-11-10-15(24-13(2)3)12-18(17)25-21(19)23/h5-13,16,22H,4H2,1-3H3.
What are the key properties of 4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one?
4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one has a molecular weight of 338.40 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one is sourced from PubChem (CID 54728306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).