methyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate

C17H13ClO6 — CID 5124704

IUPACmethyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2cc3oc(=O)cc(C)c3cc2Cl)o1
InChIInChI=1S/C17H13ClO6/c1-9-5-16(19)24-14-7-15(12(18)6-11(9)14)22-8-10-3-4-13(23-10)17(20)21-2/h3-7H,8H2,1-2H3
InChIKeyOHZQAHHVKAMIOD-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.71
Rot. Bonds4

About methyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate

methyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate (PubChem CID 5124704) has the molecular formula C17H13ClO6 and a molecular weight of 348.74 g/mol. Its IUPAC name is methyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate
PubChem CID5124704
Molecular FormulaC17H13ClO6
Molecular Weight348.74 g/mol
Exact Mass348.04
IUPAC Namemethyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2cc3oc(=O)cc(C)c3cc2Cl)o1
InChIInChI=1S/C17H13ClO6/c1-9-5-16(19)24-14-7-15(12(18)6-11(9)14)22-8-10-3-4-13(23-10)17(20)21-2/h3-7H,8H2,1-2H3
InChIKeyOHZQAHHVKAMIOD-UHFFFAOYSA-N
XLogP3.71
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 53.71
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

2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
methyl 5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylate
CID 950139
methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoate
CID 7954005
4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile
CID 4825255
6-chloro-7-[(4-ethenylphenyl)methoxy]-4-methylchromen-2-one
CID 1332729
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 41350294
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4823564
4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 20990338
methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate
CID 4901833
methyl 5-[(2,6-dimethoxy-4-methylphenoxy)methyl]furan-2-carboxylate
CID 7695683
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate (CID 5124704) is methyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COc2cc3oc(=O)cc(C)c3cc2Cl)o1.
What is the InChIKey of methyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate?
The InChIKey is OHZQAHHVKAMIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO6/c1-9-5-16(19)24-14-7-15(12(18)6-11(9)14)22-8-10-3-4-13(23-10)17(20)21-2/h3-7H,8H2,1-2H3.
What are the key properties of methyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate?
methyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate has a molecular weight of 348.74 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 5124704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).