methyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate

C15H14O6 — CID 110275215

IUPACmethyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate
SMILESCOC(=O)C(C)Oc1ccc2cc(C(C)=O)c(=O)oc2c1
InChIInChI=1S/C15H14O6/c1-8(16)12-6-10-4-5-11(7-13(10)21-15(12)18)20-9(2)14(17)19-3/h4-7,9H,1-3H3
InChIKeyLKOLCDZAICARSZ-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.94
Rot. Bonds4

About methyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate

methyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate (PubChem CID 110275215) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is methyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate.

Molecular Properties

Compound Namemethyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate
PubChem CID110275215
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Namemethyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate
SMILESCOC(=O)C(C)Oc1ccc2cc(C(C)=O)c(=O)oc2c1
InChIInChI=1S/C15H14O6/c1-8(16)12-6-10-4-5-11(7-13(10)21-15(12)18)20-9(2)14(17)19-3/h4-7,9H,1-3H3
InChIKeyLKOLCDZAICARSZ-UHFFFAOYSA-N
XLogP1.94
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyl-2-oxochromen-7-yl) acetate
CID 3905048
3-acetyl-7-butoxychromen-2-one
CID 166072598
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609
methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate
CID 42155073
7-methoxy-3-prop-1-en-2-ylchromen-2-one
CID 24787160
2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid
CID 22684544
2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid
CID 20823648
N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
CID 171907057
(2R)-N-carbamoyl-2-(2-oxochromen-7-yl)oxypropanamide
CID 7233690
methyl (2R)-2-[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxypropanoate
CID 907412
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate
CID 19185670
ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate
CID 91733252

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate?
The IUPAC name of methyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate (CID 110275215) is methyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate.
What is the SMILES notation for methyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate?
The canonical SMILES for methyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate is COC(=O)C(C)Oc1ccc2cc(C(C)=O)c(=O)oc2c1.
What is the InChIKey of methyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate?
The InChIKey is LKOLCDZAICARSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6/c1-8(16)12-6-10-4-5-11(7-13(10)21-15(12)18)20-9(2)14(17)19-3/h4-7,9H,1-3H3.
What are the key properties of methyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate?
methyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate has a molecular weight of 290.27 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate is sourced from PubChem (CID 110275215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).