7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one

C16H18O4 — CID 701574

IUPAC7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(O[C@@H](C)C(C)=O)ccc12
InChIInChI=1S/C16H18O4/c1-4-5-12-8-16(18)20-15-9-13(6-7-14(12)15)19-11(3)10(2)17/h6-9,11H,4-5H2,1-3H3/t11-/m0/s1
InChIKeyRHQWKSMRJRUKQL-NSHDSACASA-N
MW274.32 g/mol
LogP3.10
Rot. Bonds5

About 7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one

7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one (PubChem CID 701574) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one.

Molecular Properties

Compound Name7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
PubChem CID701574
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(O[C@@H](C)C(C)=O)ccc12
InChIInChI=1S/C16H18O4/c1-4-5-12-8-16(18)20-15-9-13(6-7-14(12)15)19-11(3)10(2)17/h6-9,11H,4-5H2,1-3H3/t11-/m0/s1
InChIKeyRHQWKSMRJRUKQL-NSHDSACASA-N
XLogP3.10
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(3-oxobutan-2-yloxy)-4-propylchromen-2-one
CID 3729942
3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 3691454
4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 5106328
(2R)-N-(3-acetylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 30580970
2-(2-oxo-4-propylchromen-7-yl)oxy-N-(2-propan-2-ylphenyl)propanamide
CID 46633778
N-(2-hydroxy-2-phenylethyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 4909987
(2R)-2-(2-oxo-4-propylchromen-7-yl)oxy-N-(pyridin-2-ylmethyl)propanamide
CID 7596376
2-(2-oxo-4-propylchromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 4904334
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 7643681
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
(2R)-2-[2-(4-ethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 135639471
(2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 40512472

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one?
The IUPAC name of 7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one (CID 701574) is 7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one.
What is the SMILES notation for 7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one?
The canonical SMILES for 7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one is CCCc1cc(=O)oc2cc(O[C@@H](C)C(C)=O)ccc12.
What is the InChIKey of 7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one?
The InChIKey is RHQWKSMRJRUKQL-NSHDSACASA-N. The full InChI is InChI=1S/C16H18O4/c1-4-5-12-8-16(18)20-15-9-13(6-7-14(12)15)19-11(3)10(2)17/h6-9,11H,4-5H2,1-3H3/t11-/m0/s1.
What are the key properties of 7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one?
7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one has a molecular weight of 274.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one is sourced from PubChem (CID 701574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).