methyl 4-(5-chloro-2-hydroxy-4-methoxyphenyl)-4-hydroxyiminobutanoate

C12H14ClNO5 — CID 137123653

IUPACmethyl 4-(5-chloro-2-hydroxy-4-methoxyphenyl)-4-hydroxyiminobutanoate
SMILESCOC(=O)CCC(=NO)c1cc(Cl)c(OC)cc1O
InChIInChI=1S/C12H14ClNO5/c1-18-11-6-10(15)7(5-8(11)13)9(14-17)3-4-12(16)19-2/h5-6,15,17H,3-4H2,1-2H3
InChIKeyRLJGRPPTUUEQBN-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.19
Rot. Bonds5

About methyl 4-(5-chloro-2-hydroxy-4-methoxyphenyl)-4-hydroxyiminobutanoate

methyl 4-(5-chloro-2-hydroxy-4-methoxyphenyl)-4-hydroxyiminobutanoate (PubChem CID 137123653) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is methyl 4-(5-chloro-2-hydroxy-4-methoxyphenyl)-4-hydroxyiminobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-2-hydroxy-4-methoxyphenyl)-4-hydroxyiminobutanoate
PubChem CID137123653
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Namemethyl 4-(5-chloro-2-hydroxy-4-methoxyphenyl)-4-hydroxyiminobutanoate
SMILESCOC(=O)CCC(=NO)c1cc(Cl)c(OC)cc1O
InChIInChI=1S/C12H14ClNO5/c1-18-11-6-10(15)7(5-8(11)13)9(14-17)3-4-12(16)19-2/h5-6,15,17H,3-4H2,1-2H3
InChIKeyRLJGRPPTUUEQBN-UHFFFAOYSA-N
XLogP2.19
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 4-(4,5-dichloro-2-methoxyphenyl)-4-oxobutanoate
CID 82553971
(5-chloro-2-hydroxy-4-methoxyphenyl)-(3,5-dichloro-2-hydroxyphenyl)methanone
CID 162345540
3-amino-1-(4-chloro-2-hydroxy-5-methoxyphenyl)propan-1-one
CID 117331390
(5-chloro-2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 162345424
methyl 3-(5-chloro-4-methoxy-2-methylphenyl)propanoate
CID 116927426
(5-chloro-2-hydroxy-4-methoxyphenyl)-(4-methoxyphenyl)methanone
CID 518799
methyl 3-(2-hydroxy-4,5-dimethoxyphenyl)propanoate
CID 12862928
methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 134416795
methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate
CID 43377856
3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid
CID 116917973
5-chloro-2,4-dimethoxybenzoyl chloride
CID 18687442
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-2-hydroxy-4-methoxyphenyl)-4-hydroxyiminobutanoate?
The IUPAC name of methyl 4-(5-chloro-2-hydroxy-4-methoxyphenyl)-4-hydroxyiminobutanoate (CID 137123653) is methyl 4-(5-chloro-2-hydroxy-4-methoxyphenyl)-4-hydroxyiminobutanoate.
What is the SMILES notation for methyl 4-(5-chloro-2-hydroxy-4-methoxyphenyl)-4-hydroxyiminobutanoate?
The canonical SMILES for methyl 4-(5-chloro-2-hydroxy-4-methoxyphenyl)-4-hydroxyiminobutanoate is COC(=O)CCC(=NO)c1cc(Cl)c(OC)cc1O.
What is the InChIKey of methyl 4-(5-chloro-2-hydroxy-4-methoxyphenyl)-4-hydroxyiminobutanoate?
The InChIKey is RLJGRPPTUUEQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-18-11-6-10(15)7(5-8(11)13)9(14-17)3-4-12(16)19-2/h5-6,15,17H,3-4H2,1-2H3.
What are the key properties of methyl 4-(5-chloro-2-hydroxy-4-methoxyphenyl)-4-hydroxyiminobutanoate?
methyl 4-(5-chloro-2-hydroxy-4-methoxyphenyl)-4-hydroxyiminobutanoate has a molecular weight of 287.70 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloro-2-hydroxy-4-methoxyphenyl)-4-hydroxyiminobutanoate is sourced from PubChem (CID 137123653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).