2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid

C13H14O5 — CID 596478

IUPAC2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid
SMILESCOc1cc(CC(=O)O)c2c(c1)OC(C)CC2=O
InChIInChI=1S/C13H14O5/c1-7-3-10(14)13-8(5-12(15)16)4-9(17-2)6-11(13)18-7/h4,6-7H,3,5H2,1-2H3,(H,15,16)
InChIKeyWLKGOINYNJQUMU-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.68
Rot. Bonds3

About 2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid

2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid (PubChem CID 596478) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid.

Molecular Properties

Compound Name2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid
PubChem CID596478
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid
SMILESCOc1cc(CC(=O)O)c2c(c1)OC(C)CC2=O
InChIInChI=1S/C13H14O5/c1-7-3-10(14)13-8(5-12(15)16)4-9(17-2)6-11(13)18-7/h4,6-7H,3,5H2,1-2H3,(H,15,16)
InChIKeyWLKGOINYNJQUMU-UHFFFAOYSA-N
XLogP1.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 40595579
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
7-(3-amino-2-hydroxypropoxy)-2,5-dimethyl-2,3-dihydrochromen-4-one
CID 59761698
(2S)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 155907329
(2R)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 5316661
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118760279
2-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methylpropanamide
CID 21435235
(2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one
CID 38347272
5,7-dihydroxy-2-methyl-2,3-dihydrochromen-4-one;phenol
CID 162376835
7-methoxy-5-methyl-2-(2,3,4,5,6-pentamethylphenyl)-2,3-dihydrochromen-4-one
CID 59873237
2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 162788462
(2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 162788463

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid?
The IUPAC name of 2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid (CID 596478) is 2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid.
What is the SMILES notation for 2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid?
The canonical SMILES for 2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid is COc1cc(CC(=O)O)c2c(c1)OC(C)CC2=O.
What is the InChIKey of 2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid?
The InChIKey is WLKGOINYNJQUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-7-3-10(14)13-8(5-12(15)16)4-9(17-2)6-11(13)18-7/h4,6-7H,3,5H2,1-2H3,(H,15,16).
What are the key properties of 2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid?
2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid has a molecular weight of 250.25 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid is sourced from PubChem (CID 596478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).