methyl 1-benzyl-5-[(2Z)-2-hydroxyimino-2-phenylethyl]pyrrole-3-carboxylate

C21H20N2O3 — CID 177432167

IUPACmethyl 1-benzyl-5-[(2Z)-2-hydroxyimino-2-phenylethyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C/C(=N/O)c2ccccc2)n(Cc2ccccc2)c1
InChIInChI=1S/C21H20N2O3/c1-26-21(24)18-12-19(13-20(22-25)17-10-6-3-7-11-17)23(15-18)14-16-8-4-2-5-9-16/h2-12,15,25H,13-14H2,1H3/b22-20-
InChIKeyZALMCWYYVSPLGK-XDOYNYLZSA-N
MW348.40 g/mol
LogP3.74
Rot. Bonds6

About methyl 1-benzyl-5-[(2Z)-2-hydroxyimino-2-phenylethyl]pyrrole-3-carboxylate

methyl 1-benzyl-5-[(2Z)-2-hydroxyimino-2-phenylethyl]pyrrole-3-carboxylate (PubChem CID 177432167) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 1-benzyl-5-[(2Z)-2-hydroxyimino-2-phenylethyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-[(2Z)-2-hydroxyimino-2-phenylethyl]pyrrole-3-carboxylate
PubChem CID177432167
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namemethyl 1-benzyl-5-[(2Z)-2-hydroxyimino-2-phenylethyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C/C(=N/O)c2ccccc2)n(Cc2ccccc2)c1
InChIInChI=1S/C21H20N2O3/c1-26-21(24)18-12-19(13-20(22-25)17-10-6-3-7-11-17)23(15-18)14-16-8-4-2-5-9-16/h2-12,15,25H,13-14H2,1H3/b22-20-
InChIKeyZALMCWYYVSPLGK-XDOYNYLZSA-N
XLogP3.74
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.74
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

methyl 1-benzyl-6-iminopyridine-3-carboxylate
CID 23470923
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
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methyl 5-chloro-1-[(4-chlorophenyl)methyl]-6-oxopyridine-3-carboxylate
CID 1485992
methyl 1-benzyl-4-methylimidazole-2-carboxylate
CID 11470254
methyl 4-[(3-methylindol-1-yl)methyl]benzoate
CID 43316679
methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate
CID 126648415
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504
(NE)-N-[1-(4-methoxyphenyl)-2-phenylethylidene]hydroxylamine
CID 10060245
methyl 1-[(3-methylphenyl)methyl]-6-oxopyridine-3-carboxylate
CID 30093772
acetic acid;2-hydroxyimino-2-phenylethanol
CID 57373390
methyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate
CID 90133591

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-[(2Z)-2-hydroxyimino-2-phenylethyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-5-[(2Z)-2-hydroxyimino-2-phenylethyl]pyrrole-3-carboxylate (CID 177432167) is methyl 1-benzyl-5-[(2Z)-2-hydroxyimino-2-phenylethyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-[(2Z)-2-hydroxyimino-2-phenylethyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-[(2Z)-2-hydroxyimino-2-phenylethyl]pyrrole-3-carboxylate is COC(=O)c1cc(C/C(=N/O)c2ccccc2)n(Cc2ccccc2)c1.
What is the InChIKey of methyl 1-benzyl-5-[(2Z)-2-hydroxyimino-2-phenylethyl]pyrrole-3-carboxylate?
The InChIKey is ZALMCWYYVSPLGK-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-26-21(24)18-12-19(13-20(22-25)17-10-6-3-7-11-17)23(15-18)14-16-8-4-2-5-9-16/h2-12,15,25H,13-14H2,1H3/b22-20-.
What are the key properties of methyl 1-benzyl-5-[(2Z)-2-hydroxyimino-2-phenylethyl]pyrrole-3-carboxylate?
methyl 1-benzyl-5-[(2Z)-2-hydroxyimino-2-phenylethyl]pyrrole-3-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-5-[(2Z)-2-hydroxyimino-2-phenylethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 177432167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).