methyl 5-(5,7-dimethoxy-4-oxochromen-2-yl)pentanoate

C17H20O6 — CID 156580887

IUPACmethyl 5-(5,7-dimethoxy-4-oxochromen-2-yl)pentanoate
SMILESCOC(=O)CCCCc1cc(=O)c2c(OC)cc(OC)cc2o1
InChIInChI=1S/C17H20O6/c1-20-12-9-14(21-2)17-13(18)8-11(23-15(17)10-12)6-4-5-7-16(19)22-3/h8-10H,4-7H2,1-3H3
InChIKeyJABBUGZGEVJIJX-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.70
Rot. Bonds7

About methyl 5-(5,7-dimethoxy-4-oxochromen-2-yl)pentanoate

methyl 5-(5,7-dimethoxy-4-oxochromen-2-yl)pentanoate (PubChem CID 156580887) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is methyl 5-(5,7-dimethoxy-4-oxochromen-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(5,7-dimethoxy-4-oxochromen-2-yl)pentanoate
PubChem CID156580887
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Namemethyl 5-(5,7-dimethoxy-4-oxochromen-2-yl)pentanoate
SMILESCOC(=O)CCCCc1cc(=O)c2c(OC)cc(OC)cc2o1
InChIInChI=1S/C17H20O6/c1-20-12-9-14(21-2)17-13(18)8-11(23-15(17)10-12)6-4-5-7-16(19)22-3/h8-10H,4-7H2,1-3H3
InChIKeyJABBUGZGEVJIJX-UHFFFAOYSA-N
XLogP2.70
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-5-methyl-2-(3-oxobutyl)chromen-4-one
CID 11747338
methyl 3-(2,4,6-trimethoxyphenyl)propanoate
CID 25107739
5,7-dimethoxy-2-(1H-pyrazol-5-yl)chromen-4-one
CID 54102075
methyl 5-oxo-5-(2,4,6-trimethoxyphenyl)pentanoate
CID 69082969
2-[2-(13-hydroxytridecyl)-4-methoxyphenyl]-5,7-dimethoxychromen-4-one
CID 87241551
5,7-dimethoxy-2-(4-methylphenyl)chromen-4-one
CID 11623517
2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 158796402
methyl 5-(3-fluoro-5-methoxyphenyl)pentanoate
CID 169128266
(5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane
CID 142122957
[5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 162873307
7-methoxy-5-methyl-2-(2-oxobutyl)chromen-4-one
CID 10923264
2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron
CID 87386931

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5,7-dimethoxy-4-oxochromen-2-yl)pentanoate?
The IUPAC name of methyl 5-(5,7-dimethoxy-4-oxochromen-2-yl)pentanoate (CID 156580887) is methyl 5-(5,7-dimethoxy-4-oxochromen-2-yl)pentanoate.
What is the SMILES notation for methyl 5-(5,7-dimethoxy-4-oxochromen-2-yl)pentanoate?
The canonical SMILES for methyl 5-(5,7-dimethoxy-4-oxochromen-2-yl)pentanoate is COC(=O)CCCCc1cc(=O)c2c(OC)cc(OC)cc2o1.
What is the InChIKey of methyl 5-(5,7-dimethoxy-4-oxochromen-2-yl)pentanoate?
The InChIKey is JABBUGZGEVJIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-20-12-9-14(21-2)17-13(18)8-11(23-15(17)10-12)6-4-5-7-16(19)22-3/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 5-(5,7-dimethoxy-4-oxochromen-2-yl)pentanoate?
methyl 5-(5,7-dimethoxy-4-oxochromen-2-yl)pentanoate has a molecular weight of 320.34 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5,7-dimethoxy-4-oxochromen-2-yl)pentanoate is sourced from PubChem (CID 156580887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).