3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid

C15H18O5 — CID 82019272

IUPAC3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid
SMILESCCOc1ccc2c(c1)OC(C)(CCC(=O)O)CC2=O
InChIInChI=1S/C15H18O5/c1-3-19-10-4-5-11-12(16)9-15(2,7-6-14(17)18)20-13(11)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyYMEYKFYHOCJMNS-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.67
Rot. Bonds5

About 3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid

3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid (PubChem CID 82019272) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid
PubChem CID82019272
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid
SMILESCCOc1ccc2c(c1)OC(C)(CCC(=O)O)CC2=O
InChIInChI=1S/C15H18O5/c1-3-19-10-4-5-11-12(16)9-15(2,7-6-14(17)18)20-13(11)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyYMEYKFYHOCJMNS-UHFFFAOYSA-N
XLogP2.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)acetic acid
CID 82019251
ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate
CID 2728596
3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid
CID 82019264
6-methoxy-2-methyl-2-propyl-3H-chromen-4-one
CID 114673953
2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one
CID 15609641
ethyl 4-[2-(4-hydroxybutyl)-2-methyl-4-oxo-3H-chromen-7-yl]butaneperoxoate
CID 88596974
3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid
CID 16776711
7-(2,3-dichloroprop-2-enoxy)-2,2-dimethyl-3H-chromen-4-one
CID 79167757
7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one
CID 21311687
4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid
CID 142606333
2-ethyl-6-methoxy-2-methyl-3H-chromen-4-one
CID 114673827
2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one
CID 112548369

Frequently Asked Questions

What is the IUPAC name of 3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid?
The IUPAC name of 3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid (CID 82019272) is 3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid.
What is the SMILES notation for 3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid?
The canonical SMILES for 3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid is CCOc1ccc2c(c1)OC(C)(CCC(=O)O)CC2=O.
What is the InChIKey of 3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid?
The InChIKey is YMEYKFYHOCJMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-19-10-4-5-11-12(16)9-15(2,7-6-14(17)18)20-13(11)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid?
3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid has a molecular weight of 278.30 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid is sourced from PubChem (CID 82019272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).