benzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate

C19H21NO4 — CID 18370746

IUPACbenzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate
SMILESCOC(CC/C(=N/O)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-23-18(16-10-6-3-7-11-16)13-12-17(20-22)19(21)24-14-15-8-4-2-5-9-15/h2-11,18,22H,12-14H2,1H3/b20-17-
InChIKeyJUXBXZYRFAEUCT-JZJYNLBNSA-N
MW327.38 g/mol
LogP3.73
Rot. Bonds8

About benzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate

benzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate (PubChem CID 18370746) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is benzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate.

Molecular Properties

Compound Namebenzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate
PubChem CID18370746
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namebenzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate
SMILESCOC(CC/C(=N/O)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-23-18(16-10-6-3-7-11-16)13-12-17(20-22)19(21)24-14-15-8-4-2-5-9-15/h2-11,18,22H,12-14H2,1H3/b20-17-
InChIKeyJUXBXZYRFAEUCT-JZJYNLBNSA-N
XLogP3.73
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

dibenzyl (2E)-2-hydroxyiminopentanedioate
CID 46183552
benzyl 7-chloro-2-hydroxyiminoheptanoate
CID 73432719
benzyl 5-cyclohexyl-2-hydroxyiminopentanoate
CID 73432788
benzyl 2-chloro-2-hydroxyiminoacetate
CID 6823766
benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate
CID 18370169
benzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate
CID 71723279
benzyl 5-methyl-2-oxohexanoate
CID 18370146
benzyl (2E)-4-(1-chloronaphthalen-2-yl)-2-hydroxyiminobutanoate
CID 18370333
benzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate
CID 123745058
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
[(2R)-2-methoxy-2-phenylethyl] [(2S)-2-methoxy-2-phenylethyl] carbonate
CID 102443903
3-methoxy-3-phenylpropanoic acid
CID 13379217

Frequently Asked Questions

What is the IUPAC name of benzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate?
The IUPAC name of benzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate (CID 18370746) is benzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate.
What is the SMILES notation for benzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate?
The canonical SMILES for benzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate is COC(CC/C(=N/O)C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate?
The InChIKey is JUXBXZYRFAEUCT-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H21NO4/c1-23-18(16-10-6-3-7-11-16)13-12-17(20-22)19(21)24-14-15-8-4-2-5-9-15/h2-11,18,22H,12-14H2,1H3/b20-17-.
What are the key properties of benzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate?
benzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate has a molecular weight of 327.38 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate is sourced from PubChem (CID 18370746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).