(2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate

C22H22O4 — CID 141062878

IUPAC(2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)Oc2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C22H22O4/c1-14(2)12-16-8-10-17(11-9-16)15(3)21(23)26-20-13-18-6-4-5-7-19(18)25-22(20)24/h4-11,13-15H,12H2,1-3H3
InChIKeyKBYMARYOPZQBDI-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.70
Rot. Bonds5

About (2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate

(2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 141062878) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is (2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name(2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID141062878
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name(2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)Oc2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C22H22O4/c1-14(2)12-16-8-10-17(11-9-16)15(3)21(23)26-20-13-18-6-4-5-7-19(18)25-22(20)24/h4-11,13-15H,12H2,1-3H3
InChIKeyKBYMARYOPZQBDI-UHFFFAOYSA-N
XLogP4.70
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.70
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

carbonic acid;(2-oxochromen-3-yl) acetate
CID 87637684
(2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 4073405
3-(2,2-diiodoethoxy)chromen-2-one
CID 54237497
(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
CID 8708014
[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 118666387
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 122589315
3-(1-bromopropan-2-yloxy)chromen-2-one
CID 141445966
phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 141462539
[(2R)-1-amino-2-[4-(2-methylpropyl)phenyl]propylidene]azanium
CID 6340999
(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
CID 67493555
(3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 164670207

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of (2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate (CID 141062878) is (2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for (2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for (2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)Oc2cc3ccccc3oc2=O)cc1.
What is the InChIKey of (2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is KBYMARYOPZQBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-14(2)12-16-8-10-17(11-9-16)15(3)21(23)26-20-13-18-6-4-5-7-19(18)25-22(20)24/h4-11,13-15H,12H2,1-3H3.
What are the key properties of (2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate?
(2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 350.41 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 141062878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).