7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid

C13H12O5 — CID 102547088

IUPAC7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid
SMILESCCOc1ccc2c(C)c(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C13H12O5/c1-3-17-8-4-5-9-7(2)11(12(14)15)13(16)18-10(9)6-8/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyDCPWVHBTXZGPFP-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.20
Rot. Bonds3

About 7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid

7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid (PubChem CID 102547088) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid
PubChem CID102547088
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid
SMILESCCOc1ccc2c(C)c(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C13H12O5/c1-3-17-8-4-5-9-7(2)11(12(14)15)13(16)18-10(9)6-8/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyDCPWVHBTXZGPFP-UHFFFAOYSA-N
XLogP2.20
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-4-methyl-3-[(Z)-prop-1-enyl]chromen-2-one
CID 163502914
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841
4-methyl-2-oxo-7-prop-2-ynylchromene-3-carboxylic acid
CID 21322187
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
6-ethoxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 178114801
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841
3-ethoxy-8,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
CID 73387965
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate
CID 164597371
3-ethyl-4-methyl-7-phenacyloxychromen-2-one
CID 879355
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 11148965

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid (CID 102547088) is 7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid is CCOc1ccc2c(C)c(C(=O)O)c(=O)oc2c1.
What is the InChIKey of 7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid?
The InChIKey is DCPWVHBTXZGPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-3-17-8-4-5-9-7(2)11(12(14)15)13(16)18-10(9)6-8/h4-6H,3H2,1-2H3,(H,14,15).
What are the key properties of 7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid?
7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid has a molecular weight of 248.23 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 102547088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).