5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid

C17H14O6 — CID 705665

IUPAC5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid
SMILESCCc1cc(=O)oc2cc(OCc3ccc(C(=O)O)o3)ccc12
InChIInChI=1S/C17H14O6/c1-2-10-7-16(18)23-15-8-11(3-5-13(10)15)21-9-12-4-6-14(22-12)17(19)20/h3-8H,2,9H2,1H3,(H,19,20)
InChIKeyFKVXJHHQXPZHBC-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.23
Rot. Bonds5

About 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid

5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid (PubChem CID 705665) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid
PubChem CID705665
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid
SMILESCCc1cc(=O)oc2cc(OCc3ccc(C(=O)O)o3)ccc12
InChIInChI=1S/C17H14O6/c1-2-10-7-16(18)23-15-8-11(3-5-13(10)15)21-9-12-4-6-14(22-12)17(19)20/h3-8H,2,9H2,1H3,(H,19,20)
InChIKeyFKVXJHHQXPZHBC-UHFFFAOYSA-N
XLogP3.23
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate
CID 51703742
5-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylic acid
CID 20990847
4-ethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 112788238
4-ethyl-7-prop-2-enoxychromen-2-one
CID 20566397
N-[(2R)-butan-2-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
CID 7699693
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-[(4-methoxyphenyl)methyl]acetamide
CID 7699613
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
5-[[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7138917
butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
CID 40545622
7-[(4-bromophenyl)methoxy]-4-propylchromen-2-one
CID 22310572
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
7-(1,3-benzoxazol-2-ylmethoxy)-4-ethylchromen-2-one
CID 9354998

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid (CID 705665) is 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid is CCc1cc(=O)oc2cc(OCc3ccc(C(=O)O)o3)ccc12.
What is the InChIKey of 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid?
The InChIKey is FKVXJHHQXPZHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-2-10-7-16(18)23-15-8-11(3-5-13(10)15)21-9-12-4-6-14(22-12)17(19)20/h3-8H,2,9H2,1H3,(H,19,20).
What are the key properties of 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid?
5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 705665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).