ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate

C15H14O6 — CID 91733252

IUPACethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc2ccc(OC)cc2oc1=O
InChIInChI=1S/C15H14O6/c1-3-20-14(17)8-12(16)11-6-9-4-5-10(19-2)7-13(9)21-15(11)18/h4-7H,3,8H2,1-2H3
InChIKeyYCDSTPYRCNHINB-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.94
Rot. Bonds5

About ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate

ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate (PubChem CID 91733252) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate
PubChem CID91733252
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Nameethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc2ccc(OC)cc2oc1=O
InChIInChI=1S/C15H14O6/c1-3-20-14(17)8-12(16)11-6-9-4-5-10(19-2)7-13(9)21-15(11)18/h4-7H,3,8H2,1-2H3
InChIKeyYCDSTPYRCNHINB-UHFFFAOYSA-N
XLogP1.94
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate
CID 11651849
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259
7-methoxy-3-prop-1-en-2-ylchromen-2-one
CID 24787160
prop-2-ynyl 7-methoxy-2-oxochromene-3-carboxylate
CID 170900330
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868
7-methoxy-2-oxo-N'-(2-phenylacetyl)chromene-3-carbohydrazide
CID 5262581
2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid
CID 20823648
7-methoxy-3-(piperazine-1-carbonyl)chromen-2-one
CID 39161891
ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate
CID 7044549
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one
CID 46369190
ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate
CID 168865434

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate (CID 91733252) is ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cc2ccc(OC)cc2oc1=O.
What is the InChIKey of ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate?
The InChIKey is YCDSTPYRCNHINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6/c1-3-20-14(17)8-12(16)11-6-9-4-5-10(19-2)7-13(9)21-15(11)18/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate?
ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate has a molecular weight of 290.27 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate is sourced from PubChem (CID 91733252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).