methyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate

C20H20O6 — CID 51703742

IUPACmethyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate
SMILESCCCCc1cc(=O)oc2cc(OCc3ccc(C(=O)OC)o3)ccc12
InChIInChI=1S/C20H20O6/c1-3-4-5-13-10-19(21)26-18-11-14(6-8-16(13)18)24-12-15-7-9-17(25-15)20(22)23-2/h6-11H,3-5,12H2,1-2H3
InChIKeyCDKIUJLJWKZIEL-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.09
Rot. Bonds7

About methyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate

methyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate (PubChem CID 51703742) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is methyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate
PubChem CID51703742
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Namemethyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate
SMILESCCCCc1cc(=O)oc2cc(OCc3ccc(C(=O)OC)o3)ccc12
InChIInChI=1S/C20H20O6/c1-3-4-5-13-10-19(21)26-18-11-14(6-8-16(13)18)24-12-15-7-9-17(25-15)20(22)23-2/h6-11H,3-5,12H2,1-2H3
InChIKeyCDKIUJLJWKZIEL-UHFFFAOYSA-N
XLogP4.09
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.09
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

5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid
CID 705665
4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one
CID 2183827
7-[(4-bromophenyl)methoxy]-4-propylchromen-2-one
CID 22310572
4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one
CID 1325534
7-(3-bromopropoxy)-4-heptylchromen-2-one
CID 132520048
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-[(4-methoxyphenyl)methyl]acetamide
CID 7699613
(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
CID 3722979
methyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate
CID 5124704
butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
CID 40545622
7-hydroxy-4-octylchromen-2-one
CID 139771377
7-(naphthalen-1-ylmethoxy)-4-propylchromen-2-one
CID 7917681
N-(2,6-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 2196142

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate (CID 51703742) is methyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate is CCCCc1cc(=O)oc2cc(OCc3ccc(C(=O)OC)o3)ccc12.
What is the InChIKey of methyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate?
The InChIKey is CDKIUJLJWKZIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c1-3-4-5-13-10-19(21)26-18-11-14(6-8-16(13)18)24-12-15-7-9-17(25-15)20(22)23-2/h6-11H,3-5,12H2,1-2H3.
What are the key properties of methyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate?
methyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate has a molecular weight of 356.37 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-butyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 51703742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).