2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid

C16H16O5 — CID 2771991

IUPAC2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid
SMILESCc1cc(OC(C)C(=O)O)c2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C16H16O5/c1-8-6-12(20-9(2)15(17)18)14-10-4-3-5-11(10)16(19)21-13(14)7-8/h6-7,9H,3-5H2,1-2H3,(H,17,18)
InChIKeyYGGFKEHKKRYCAZ-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.44
Rot. Bonds3

About 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid

2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid (PubChem CID 2771991) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid
PubChem CID2771991
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid
SMILESCc1cc(OC(C)C(=O)O)c2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C16H16O5/c1-8-6-12(20-9(2)15(17)18)14-10-4-3-5-11(10)16(19)21-13(14)7-8/h6-7,9H,3-5H2,1-2H3,(H,17,18)
InChIKeyYGGFKEHKKRYCAZ-UHFFFAOYSA-N
XLogP2.44
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.44
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

methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 854485
methyl 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 2867068
(2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid
CID 42235190
2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid
CID 3329202
(2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid
CID 163358700
2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid
CID 3748403
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 4903416
(2S)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 7583178
(2S)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(pyridin-4-ylmethyl)propanamide
CID 7632747
1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 701957
(2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate
CID 7077000
(2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6351933

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid?
The IUPAC name of 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid (CID 2771991) is 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid.
What is the SMILES notation for 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid?
The canonical SMILES for 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid is Cc1cc(OC(C)C(=O)O)c2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid?
The InChIKey is YGGFKEHKKRYCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-8-6-12(20-9(2)15(17)18)14-10-4-3-5-11(10)16(19)21-13(14)7-8/h6-7,9H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid?
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid has a molecular weight of 288.30 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid is sourced from PubChem (CID 2771991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).