methyl 2-[3,5-dihydroxy-2-[5-(3-hydroxyiminobutyl)furan-2-yl]phenyl]acetate

C17H19NO6 — CID 74020640

IUPACmethyl 2-[3,5-dihydroxy-2-[5-(3-hydroxyiminobutyl)furan-2-yl]phenyl]acetate
SMILESCOC(=O)Cc1cc(O)cc(O)c1-c1ccc(CCC(C)=NO)o1
InChIInChI=1S/C17H19NO6/c1-10(18-22)3-4-13-5-6-15(24-13)17-11(8-16(21)23-2)7-12(19)9-14(17)20/h5-7,9,19-20,22H,3-4,8H2,1-2H3
InChIKeyUUZIQDZTSYYREM-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.86
Rot. Bonds6

About methyl 2-[3,5-dihydroxy-2-[5-(3-hydroxyiminobutyl)furan-2-yl]phenyl]acetate

methyl 2-[3,5-dihydroxy-2-[5-(3-hydroxyiminobutyl)furan-2-yl]phenyl]acetate (PubChem CID 74020640) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 2-[3,5-dihydroxy-2-[5-(3-hydroxyiminobutyl)furan-2-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-dihydroxy-2-[5-(3-hydroxyiminobutyl)furan-2-yl]phenyl]acetate
PubChem CID74020640
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Namemethyl 2-[3,5-dihydroxy-2-[5-(3-hydroxyiminobutyl)furan-2-yl]phenyl]acetate
SMILESCOC(=O)Cc1cc(O)cc(O)c1-c1ccc(CCC(C)=NO)o1
InChIInChI=1S/C17H19NO6/c1-10(18-22)3-4-13-5-6-15(24-13)17-11(8-16(21)23-2)7-12(19)9-14(17)20/h5-7,9,19-20,22H,3-4,8H2,1-2H3
InChIKeyUUZIQDZTSYYREM-UHFFFAOYSA-N
XLogP2.86
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid
CID 23147238
methyl 2-[2-[5-(diethylaminomethyl)furan-2-yl]-3,5-dihydroxyphenyl]acetate
CID 69026701
3-[5-[2,4-dihydroxy-6-(phenylmethoxymethyl)phenyl]furan-2-yl]propanoic acid
CID 91246262
methyl 2-(3,5-dihydroxy-2-phenylphenyl)acetate
CID 11230647
methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate
CID 11208853
methyl 2-(2-amino-5-hydroxyphenyl)acetate
CID 84657776
methyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate
CID 87662013
methyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]acetate
CID 150964612
methyl 2-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356355
methyl 3-(5-methoxyfuran-2-yl)propanoate
CID 13149551
methyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate
CID 102010870
methyl 3-(5-tert-butylfuran-2-yl)propanoate
CID 100938880

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dihydroxy-2-[5-(3-hydroxyiminobutyl)furan-2-yl]phenyl]acetate?
The IUPAC name of methyl 2-[3,5-dihydroxy-2-[5-(3-hydroxyiminobutyl)furan-2-yl]phenyl]acetate (CID 74020640) is methyl 2-[3,5-dihydroxy-2-[5-(3-hydroxyiminobutyl)furan-2-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3,5-dihydroxy-2-[5-(3-hydroxyiminobutyl)furan-2-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[3,5-dihydroxy-2-[5-(3-hydroxyiminobutyl)furan-2-yl]phenyl]acetate is COC(=O)Cc1cc(O)cc(O)c1-c1ccc(CCC(C)=NO)o1.
What is the InChIKey of methyl 2-[3,5-dihydroxy-2-[5-(3-hydroxyiminobutyl)furan-2-yl]phenyl]acetate?
The InChIKey is UUZIQDZTSYYREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-10(18-22)3-4-13-5-6-15(24-13)17-11(8-16(21)23-2)7-12(19)9-14(17)20/h5-7,9,19-20,22H,3-4,8H2,1-2H3.
What are the key properties of methyl 2-[3,5-dihydroxy-2-[5-(3-hydroxyiminobutyl)furan-2-yl]phenyl]acetate?
methyl 2-[3,5-dihydroxy-2-[5-(3-hydroxyiminobutyl)furan-2-yl]phenyl]acetate has a molecular weight of 333.34 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dihydroxy-2-[5-(3-hydroxyiminobutyl)furan-2-yl]phenyl]acetate is sourced from PubChem (CID 74020640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).