methyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate

C18H17Br2NO5 — CID 11612814

IUPACmethyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate
SMILESCOC(=O)/C(Cc1cc(Br)c(OC)c(Br)c1OCc1ccccc1)=N/O
InChIInChI=1S/C18H17Br2NO5/c1-24-17-13(19)8-12(9-14(21-23)18(22)25-2)16(15(17)20)26-10-11-6-4-3-5-7-11/h3-8,23H,9-10H2,1-2H3/b21-14+
InChIKeyMPUIGYOMEOOHNO-KGENOOAVSA-N
MW487.14 g/mol
LogP4.34
Rot. Bonds7

About methyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate

methyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate (PubChem CID 11612814) has the molecular formula C18H17Br2NO5 and a molecular weight of 487.14 g/mol. Its IUPAC name is methyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate.

Molecular Properties

Compound Namemethyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate
PubChem CID11612814
Molecular FormulaC18H17Br2NO5
Molecular Weight487.14 g/mol
Exact Mass484.95
IUPAC Namemethyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate
SMILESCOC(=O)/C(Cc1cc(Br)c(OC)c(Br)c1OCc1ccccc1)=N/O
InChIInChI=1S/C18H17Br2NO5/c1-24-17-13(19)8-12(9-14(21-23)18(22)25-2)16(15(17)20)26-10-11-6-4-3-5-7-11/h3-8,23H,9-10H2,1-2H3/b21-14+
InChIKeyMPUIGYOMEOOHNO-KGENOOAVSA-N
XLogP4.34
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.14
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[3,5-dibromo-4-methoxy-2-[(4-methoxyphenyl)methoxy]phenyl]acetic acid
CID 10766372
methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate
CID 66560549
methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
CID 164681646
2-hydroxyimino-1-(4-methoxy-3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 77138204
methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 91259991
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
(4Z)-4-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 11670209
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-hydroxyiminopropanoate
CID 11135733
3-bromo-5-methoxy-N-(3-methoxypropyl)-4-phenylmethoxybenzamide
CID 4602601
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate?
The IUPAC name of methyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate (CID 11612814) is methyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate.
What is the SMILES notation for methyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate?
The canonical SMILES for methyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate is COC(=O)/C(Cc1cc(Br)c(OC)c(Br)c1OCc1ccccc1)=N/O.
What is the InChIKey of methyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate?
The InChIKey is MPUIGYOMEOOHNO-KGENOOAVSA-N. The full InChI is InChI=1S/C18H17Br2NO5/c1-24-17-13(19)8-12(9-14(21-23)18(22)25-2)16(15(17)20)26-10-11-6-4-3-5-7-11/h3-8,23H,9-10H2,1-2H3/b21-14+.
What are the key properties of methyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate?
methyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate has a molecular weight of 487.14 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate is sourced from PubChem (CID 11612814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).