methyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate

C17H17NO5 — CID 87662013

IUPACmethyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate
SMILESCON=Cc1cccc(-c2c(O)cc(O)cc2CC(=O)OC)c1
InChIInChI=1S/C17H17NO5/c1-22-16(21)8-13-7-14(19)9-15(20)17(13)12-5-3-4-11(6-12)10-18-23-2/h3-7,9-10,19-20H,8H2,1-2H3
InChIKeyRBSCKSRMSASGEA-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.46
Rot. Bonds5

About methyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate

methyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate (PubChem CID 87662013) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is methyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate
PubChem CID87662013
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Namemethyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate
SMILESCON=Cc1cccc(-c2c(O)cc(O)cc2CC(=O)OC)c1
InChIInChI=1S/C17H17NO5/c1-22-16(21)8-13-7-14(19)9-15(20)17(13)12-5-3-4-11(6-12)10-18-23-2/h3-7,9-10,19-20H,8H2,1-2H3
InChIKeyRBSCKSRMSASGEA-UHFFFAOYSA-N
XLogP2.46
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-[3-(hydroxyiminomethyl)phenyl]acetate
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methyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate
CID 23147189
3-(2,6-diethyl-4-hydroxyphenyl)benzaldehyde
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3-(methoxyiminomethyl)benzamide
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methyl 2-[2-fluoro-5-(3-formylphenyl)phenyl]acetate
CID 176548334
methyl 2-(2-hydroxy-5-phenylphenyl)acetate
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2-(hydroxymethyl)-4-[(E)-methoxyiminomethyl]phenol
CID 137263283
methyl 2-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356355
4-[(E)-methoxyiminomethyl]benzene-1,2-diol
CID 135443391
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate (CID 87662013) is methyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate is CON=Cc1cccc(-c2c(O)cc(O)cc2CC(=O)OC)c1.
What is the InChIKey of methyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate?
The InChIKey is RBSCKSRMSASGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-22-16(21)8-13-7-14(19)9-15(20)17(13)12-5-3-4-11(6-12)10-18-23-2/h3-7,9-10,19-20H,8H2,1-2H3.
What are the key properties of methyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate?
methyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate has a molecular weight of 315.33 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 87662013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).