methyl 3-hydroxy-2-[5-(1-hydroxyimino-3-phenylpropan-2-yl)-2-methylphenoxy]prop-2-enoate

C20H21NO5 — CID 173289497

IUPACmethyl 3-hydroxy-2-[5-(1-hydroxyimino-3-phenylpropan-2-yl)-2-methylphenoxy]prop-2-enoate
SMILESCOC(=O)C(=CO)Oc1cc(C(C=NO)Cc2ccccc2)ccc1C
InChIInChI=1S/C20H21NO5/c1-14-8-9-16(11-18(14)26-19(13-22)20(23)25-2)17(12-21-24)10-15-6-4-3-5-7-15/h3-9,11-13,17,22,24H,10H2,1-2H3
InChIKeyMTBXZHMFHWHZGN-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.73
Rot. Bonds7

About methyl 3-hydroxy-2-[5-(1-hydroxyimino-3-phenylpropan-2-yl)-2-methylphenoxy]prop-2-enoate

methyl 3-hydroxy-2-[5-(1-hydroxyimino-3-phenylpropan-2-yl)-2-methylphenoxy]prop-2-enoate (PubChem CID 173289497) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[5-(1-hydroxyimino-3-phenylpropan-2-yl)-2-methylphenoxy]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[5-(1-hydroxyimino-3-phenylpropan-2-yl)-2-methylphenoxy]prop-2-enoate
PubChem CID173289497
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namemethyl 3-hydroxy-2-[5-(1-hydroxyimino-3-phenylpropan-2-yl)-2-methylphenoxy]prop-2-enoate
SMILESCOC(=O)C(=CO)Oc1cc(C(C=NO)Cc2ccccc2)ccc1C
InChIInChI=1S/C20H21NO5/c1-14-8-9-16(11-18(14)26-19(13-22)20(23)25-2)17(12-21-24)10-15-6-4-3-5-7-15/h3-9,11-13,17,22,24H,10H2,1-2H3
InChIKeyMTBXZHMFHWHZGN-UHFFFAOYSA-N
XLogP3.73
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-(5-acetyl-2-methylphenoxy)-3-hydroxyprop-2-enoate
CID 70257408
methyl 2-[2-methyl-5-(2-phenylmethoxyiminoethyl)phenoxy]but-2-enoate
CID 173287399
(2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate
CID 141338319
methyl 2-(2-methylphenoxy)but-2-enoate
CID 57165556
methyl (E)-2-methoxy-4-phenylbut-2-enoate
CID 11171761
(2,5-dimethylphenyl) 3-phenylpropanoate
CID 699916
methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate
CID 163608092
N-(2-methyl-3-phenylpropylidene)hydroxylamine
CID 88518263
(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
methyl 2-methyl-3-phenylpropanoate
CID 11105919
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
(2S)-N-(2-methoxyethyl)-2-methyl-3-phenylpropanamide
CID 141196582

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[5-(1-hydroxyimino-3-phenylpropan-2-yl)-2-methylphenoxy]prop-2-enoate?
The IUPAC name of methyl 3-hydroxy-2-[5-(1-hydroxyimino-3-phenylpropan-2-yl)-2-methylphenoxy]prop-2-enoate (CID 173289497) is methyl 3-hydroxy-2-[5-(1-hydroxyimino-3-phenylpropan-2-yl)-2-methylphenoxy]prop-2-enoate.
What is the SMILES notation for methyl 3-hydroxy-2-[5-(1-hydroxyimino-3-phenylpropan-2-yl)-2-methylphenoxy]prop-2-enoate?
The canonical SMILES for methyl 3-hydroxy-2-[5-(1-hydroxyimino-3-phenylpropan-2-yl)-2-methylphenoxy]prop-2-enoate is COC(=O)C(=CO)Oc1cc(C(C=NO)Cc2ccccc2)ccc1C.
What is the InChIKey of methyl 3-hydroxy-2-[5-(1-hydroxyimino-3-phenylpropan-2-yl)-2-methylphenoxy]prop-2-enoate?
The InChIKey is MTBXZHMFHWHZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-14-8-9-16(11-18(14)26-19(13-22)20(23)25-2)17(12-21-24)10-15-6-4-3-5-7-15/h3-9,11-13,17,22,24H,10H2,1-2H3.
What are the key properties of methyl 3-hydroxy-2-[5-(1-hydroxyimino-3-phenylpropan-2-yl)-2-methylphenoxy]prop-2-enoate?
methyl 3-hydroxy-2-[5-(1-hydroxyimino-3-phenylpropan-2-yl)-2-methylphenoxy]prop-2-enoate has a molecular weight of 355.39 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[5-(1-hydroxyimino-3-phenylpropan-2-yl)-2-methylphenoxy]prop-2-enoate is sourced from PubChem (CID 173289497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).