7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one

C19H16O4 — CID 2325271

IUPAC7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
SMILESCC(=O)[C@@H](C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C19H16O4/c1-12(20)13(2)22-15-8-9-16-17(14-6-4-3-5-7-14)11-19(21)23-18(16)10-15/h3-11,13H,1-2H3/t13-/m1/s1
InChIKeyZKZAGYAWABUULM-CYBMUJFWSA-N
MW308.33 g/mol
LogP3.82
Rot. Bonds4

About 7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one

7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one (PubChem CID 2325271) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one.

Molecular Properties

Compound Name7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
PubChem CID2325271
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
SMILESCC(=O)[C@@H](C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C19H16O4/c1-12(20)13(2)22-15-8-9-16-17(14-6-4-3-5-7-14)11-19(21)23-18(16)10-15/h3-11,13H,1-2H3/t13-/m1/s1
InChIKeyZKZAGYAWABUULM-CYBMUJFWSA-N
XLogP3.82
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7095334
(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 75490946
7-[(2R)-1-methoxypropan-2-yl]oxy-4-phenylchromen-2-one
CID 172878951
2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate
CID 5054539
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-2-phenylacetate
CID 7896865
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid
CID 1194318
2-[[2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
CID 42235111
(2S)-N-[3-(dimethylamino)propyl]-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 8015794
2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
CID 42235109
1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid
CID 146306482
propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate
CID 23878292
4-[[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 982177

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one?
The IUPAC name of 7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one (CID 2325271) is 7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one.
What is the SMILES notation for 7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one?
The canonical SMILES for 7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one is CC(=O)[C@@H](C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of 7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one?
The InChIKey is ZKZAGYAWABUULM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H16O4/c1-12(20)13(2)22-15-8-9-16-17(14-6-4-3-5-7-14)11-19(21)23-18(16)10-15/h3-11,13H,1-2H3/t13-/m1/s1.
What are the key properties of 7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one?
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one has a molecular weight of 308.33 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one is sourced from PubChem (CID 2325271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).