methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate

C19H18BrNO4 — CID 90824064

IUPACmethyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate
SMILESCOC(=O)C(Cc1ccc(Br)c(C)c1)=NC(=O)OCc1ccccc1
InChIInChI=1S/C19H18BrNO4/c1-13-10-15(8-9-16(13)20)11-17(18(22)24-2)21-19(23)25-12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3
InChIKeyAZNAHUGTGMWNED-UHFFFAOYSA-N
MW404.26 g/mol
LogP4.25
Rot. Bonds5

About methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate

methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate (PubChem CID 90824064) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate
PubChem CID90824064
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Namemethyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate
SMILESCOC(=O)C(Cc1ccc(Br)c(C)c1)=NC(=O)OCc1ccccc1
InChIInChI=1S/C19H18BrNO4/c1-13-10-15(8-9-16(13)20)11-17(18(22)24-2)21-19(23)25-12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3
InChIKeyAZNAHUGTGMWNED-UHFFFAOYSA-N
XLogP4.25
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 123841249
methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 91259991
benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate
CID 123514330
methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate
CID 91556358
methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate
CID 90709101
methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11596601
methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate
CID 15287714
3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid
CID 91114768
methyl 3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 90881526
methyl 2-methyl-4-(2-oxo-2-phenylmethoxyethyl)benzoate
CID 175494414
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055
methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate
CID 66560549

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate?
The IUPAC name of methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate (CID 90824064) is methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate.
What is the SMILES notation for methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate?
The canonical SMILES for methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate is COC(=O)C(Cc1ccc(Br)c(C)c1)=NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate?
The InChIKey is AZNAHUGTGMWNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-13-10-15(8-9-16(13)20)11-17(18(22)24-2)21-19(23)25-12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate?
methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate has a molecular weight of 404.26 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate is sourced from PubChem (CID 90824064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).