methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate

C25H22BrNO5 — CID 91259991

IUPACmethyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate
SMILESCOC(=O)C(Cc1cc(Br)ccc1OCc1ccccc1)=NC(=O)OCc1ccccc1
InChIInChI=1S/C25H22BrNO5/c1-30-24(28)22(27-25(29)32-17-19-10-6-3-7-11-19)15-20-14-21(26)12-13-23(20)31-16-18-8-4-2-5-9-18/h2-14H,15-17H2,1H3
InChIKeyWVIVJDOSLFYJHT-UHFFFAOYSA-N
MW496.36 g/mol
LogP5.52
Rot. Bonds8

About methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate

methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate (PubChem CID 91259991) has the molecular formula C25H22BrNO5 and a molecular weight of 496.36 g/mol. Its IUPAC name is methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate
PubChem CID91259991
Molecular FormulaC25H22BrNO5
Molecular Weight496.36 g/mol
Exact Mass495.07
IUPAC Namemethyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate
SMILESCOC(=O)C(Cc1cc(Br)ccc1OCc1ccccc1)=NC(=O)OCc1ccccc1
InChIInChI=1S/C25H22BrNO5/c1-30-24(28)22(27-25(29)32-17-19-10-6-3-7-11-19)15-20-14-21(26)12-13-23(20)31-16-18-8-4-2-5-9-18/h2-14H,15-17H2,1H3
InChIKeyWVIVJDOSLFYJHT-UHFFFAOYSA-N
XLogP5.52
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.36
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 90824064
methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 123841249
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
(5-bromo-2-phenylmethoxyphenyl)methylcarbamic acid
CID 68634173
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 17208055
propyl N-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]carbamate
CID 129163589
methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate
CID 15287714
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
CID 4716809
3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate
CID 86607205
methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate
CID 90709101
methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate
CID 91556358
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate?
The IUPAC name of methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate (CID 91259991) is methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate.
What is the SMILES notation for methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate?
The canonical SMILES for methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate is COC(=O)C(Cc1cc(Br)ccc1OCc1ccccc1)=NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate?
The InChIKey is WVIVJDOSLFYJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO5/c1-30-24(28)22(27-25(29)32-17-19-10-6-3-7-11-19)15-20-14-21(26)12-13-23(20)31-16-18-8-4-2-5-9-18/h2-14H,15-17H2,1H3.
What are the key properties of methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate?
methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate has a molecular weight of 496.36 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate is sourced from PubChem (CID 91259991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).