(4-methyl-2-oxochromen-3-yl) propanoate

C13H12O4 — CID 155490260

IUPAC(4-methyl-2-oxochromen-3-yl) propanoate
SMILESCCC(=O)Oc1c(C)c2ccccc2oc1=O
InChIInChI=1S/C13H12O4/c1-3-11(14)17-12-8(2)9-6-4-5-7-10(9)16-13(12)15/h4-7H,3H2,1-2H3
InChIKeyRPCLYFNGRAHCCP-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.42
Rot. Bonds2

About (4-methyl-2-oxochromen-3-yl) propanoate

(4-methyl-2-oxochromen-3-yl) propanoate (PubChem CID 155490260) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-3-yl) propanoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-3-yl) propanoate
PubChem CID155490260
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name(4-methyl-2-oxochromen-3-yl) propanoate
SMILESCCC(=O)Oc1c(C)c2ccccc2oc1=O
InChIInChI=1S/C13H12O4/c1-3-11(14)17-12-8(2)9-6-4-5-7-10(9)16-13(12)15/h4-7H,3H2,1-2H3
InChIKeyRPCLYFNGRAHCCP-UHFFFAOYSA-N
XLogP2.42
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.42
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

3-(methoxymethoxy)-4-methylchromen-2-one
CID 90835819
(2,3-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239606
3,4-diethoxychromen-2-one
CID 90255816
4-hydroxy-3-methylchromen-2-one
CID 54687016
[4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8868141
ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate
CID 7056969
ethyl 1-methyl-3-oxo-[1]benzofuro[3,2-f]chromene-2-carboxylate
CID 11594938
ethyl propanoate;3-hydroxyxanthen-9-one
CID 174285230
acridin-9-yl propanoate
CID 174709653
4-methyl-3-(2-methylpropyl)chromen-2-one
CID 170712354
ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate
CID 102107921
3,4-diethylchromen-2-one
CID 11680028

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-3-yl) propanoate?
The IUPAC name of (4-methyl-2-oxochromen-3-yl) propanoate (CID 155490260) is (4-methyl-2-oxochromen-3-yl) propanoate.
What is the SMILES notation for (4-methyl-2-oxochromen-3-yl) propanoate?
The canonical SMILES for (4-methyl-2-oxochromen-3-yl) propanoate is CCC(=O)Oc1c(C)c2ccccc2oc1=O.
What is the InChIKey of (4-methyl-2-oxochromen-3-yl) propanoate?
The InChIKey is RPCLYFNGRAHCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-3-11(14)17-12-8(2)9-6-4-5-7-10(9)16-13(12)15/h4-7H,3H2,1-2H3.
What are the key properties of (4-methyl-2-oxochromen-3-yl) propanoate?
(4-methyl-2-oxochromen-3-yl) propanoate has a molecular weight of 232.23 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-3-yl) propanoate is sourced from PubChem (CID 155490260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).