2-(3-hydroxypropanoyl)-8-methoxy-5-(2-oxopropyl)chromen-4-one

C16H16O6 — CID 132522560

IUPAC2-(3-hydroxypropanoyl)-8-methoxy-5-(2-oxopropyl)chromen-4-one
SMILESCOc1ccc(CC(C)=O)c2c(=O)cc(C(=O)CCO)oc12
InChIInChI=1S/C16H16O6/c1-9(18)7-10-3-4-13(21-2)16-15(10)12(20)8-14(22-16)11(19)5-6-17/h3-4,8,17H,5-7H2,1-2H3
InChIKeyXFADOTHCIRCDQV-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.50
Rot. Bonds6

About 2-(3-hydroxypropanoyl)-8-methoxy-5-(2-oxopropyl)chromen-4-one

2-(3-hydroxypropanoyl)-8-methoxy-5-(2-oxopropyl)chromen-4-one (PubChem CID 132522560) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-(3-hydroxypropanoyl)-8-methoxy-5-(2-oxopropyl)chromen-4-one.

Molecular Properties

Compound Name2-(3-hydroxypropanoyl)-8-methoxy-5-(2-oxopropyl)chromen-4-one
PubChem CID132522560
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name2-(3-hydroxypropanoyl)-8-methoxy-5-(2-oxopropyl)chromen-4-one
SMILESCOc1ccc(CC(C)=O)c2c(=O)cc(C(=O)CCO)oc12
InChIInChI=1S/C16H16O6/c1-9(18)7-10-3-4-13(21-2)16-15(10)12(20)8-14(22-16)11(19)5-6-17/h3-4,8,17H,5-7H2,1-2H3
InChIKeyXFADOTHCIRCDQV-UHFFFAOYSA-N
XLogP1.50
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5,8-dimethoxy-4-oxochromene-2-carboxylate
CID 6928203
1-[2-methoxy-5-(methoxymethyl)phenyl]propan-2-one
CID 83883722
8-[(2-carboxy-7-methoxy-4-oxochromen-8-yl)methyl]-7-methoxy-4-oxochromene-2-carboxylic acid
CID 154093779
1-(7-methoxy-1-benzofuran-2-yl)propan-1-one
CID 65427049
3-hydroxypropanoic acid;1,4,5,8-tetramethoxynaphthalene
CID 174492039
2-(5-methoxy-4-oxo-2-phenylchromen-8-yl)acetic acid
CID 50991857
1-(4-methoxynaphthalen-1-yl)propan-2-one
CID 70461266
1-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 84680200
5,8-dimethoxy-2-methylsulfanylchromen-4-one
CID 134910868
1-(4-bromo-7-methoxy-1-benzofuran-2-yl)-2-(dimethylamino)ethanone
CID 170895586
8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one
CID 1263976
1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one
CID 112546203

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropanoyl)-8-methoxy-5-(2-oxopropyl)chromen-4-one?
The IUPAC name of 2-(3-hydroxypropanoyl)-8-methoxy-5-(2-oxopropyl)chromen-4-one (CID 132522560) is 2-(3-hydroxypropanoyl)-8-methoxy-5-(2-oxopropyl)chromen-4-one.
What is the SMILES notation for 2-(3-hydroxypropanoyl)-8-methoxy-5-(2-oxopropyl)chromen-4-one?
The canonical SMILES for 2-(3-hydroxypropanoyl)-8-methoxy-5-(2-oxopropyl)chromen-4-one is COc1ccc(CC(C)=O)c2c(=O)cc(C(=O)CCO)oc12.
What is the InChIKey of 2-(3-hydroxypropanoyl)-8-methoxy-5-(2-oxopropyl)chromen-4-one?
The InChIKey is XFADOTHCIRCDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6/c1-9(18)7-10-3-4-13(21-2)16-15(10)12(20)8-14(22-16)11(19)5-6-17/h3-4,8,17H,5-7H2,1-2H3.
What are the key properties of 2-(3-hydroxypropanoyl)-8-methoxy-5-(2-oxopropyl)chromen-4-one?
2-(3-hydroxypropanoyl)-8-methoxy-5-(2-oxopropyl)chromen-4-one has a molecular weight of 304.30 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropanoyl)-8-methoxy-5-(2-oxopropyl)chromen-4-one is sourced from PubChem (CID 132522560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).