(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate

C14H14O4 — CID 728527

IUPAC(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
SMILESCc1cc(=O)oc2cc(OC(=O)C(C)C)ccc12
InChIInChI=1S/C14H14O4/c1-8(2)14(16)17-10-4-5-11-9(3)6-13(15)18-12(11)7-10/h4-8H,1-3H3
InChIKeyYHKLRONIWKBAQX-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.66
Rot. Bonds2

About (4-methyl-2-oxochromen-7-yl) 2-methylpropanoate

(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate (PubChem CID 728527) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
PubChem CID728527
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
SMILESCc1cc(=O)oc2cc(OC(=O)C(C)C)ccc12
InChIInChI=1S/C14H14O4/c1-8(2)14(16)17-10-4-5-11-9(3)6-13(15)18-12(11)7-10/h4-8H,1-3H3
InChIKeyYHKLRONIWKBAQX-UHFFFAOYSA-N
XLogP2.66
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 2,2-diphenylacetate
CID 983535
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 23883278
4-methyl-7-(3-oxopentan-2-yloxy)chromen-2-one
CID 64866959
(2S)-N-carbamoyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 2108923
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile
CID 7967887
7-but-3-yn-2-yloxy-4-methylchromen-2-one
CID 100933119
7-dihydroxyphosphinothioyloxy-4-methylchromen-2-one
CID 87105987
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-methylpropanoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-methylpropanoate (CID 728527) is (4-methyl-2-oxochromen-7-yl) 2-methylpropanoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 2-methylpropanoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 2-methylpropanoate is Cc1cc(=O)oc2cc(OC(=O)C(C)C)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 2-methylpropanoate?
The InChIKey is YHKLRONIWKBAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-8(2)14(16)17-10-4-5-11-9(3)6-13(15)18-12(11)7-10/h4-8H,1-3H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 2-methylpropanoate?
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate has a molecular weight of 246.26 g/mol, XLogP of 2.66, 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-7-yl) 2-methylpropanoate is sourced from PubChem (CID 728527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).