methyl (E)-3-(8-bromo-2-ethoxy-2-oxo-4-phenyl-1,2λ5-benzoxaphosphinin-3-yl)prop-2-enoate

C20H18BrO5P — CID 142733820

IUPACmethyl (E)-3-(8-bromo-2-ethoxy-2-oxo-4-phenyl-1,2λ5-benzoxaphosphinin-3-yl)prop-2-enoate
SMILESCCOP1(=O)Oc2c(Br)cccc2C(c2ccccc2)=C1/C=C/C(=O)OC
InChIInChI=1S/C20H18BrO5P/c1-3-25-27(23)17(12-13-18(22)24-2)19(14-8-5-4-6-9-14)15-10-7-11-16(21)20(15)26-27/h4-13H,3H2,1-2H3/b13-12+
InChIKeyWIZDWOWIQYSBJR-OUKQBFOZSA-N
MW449.24 g/mol
LogP5.56
Rot. Bonds5

About methyl (E)-3-(8-bromo-2-ethoxy-2-oxo-4-phenyl-1,2λ5-benzoxaphosphinin-3-yl)prop-2-enoate

methyl (E)-3-(8-bromo-2-ethoxy-2-oxo-4-phenyl-1,2λ5-benzoxaphosphinin-3-yl)prop-2-enoate (PubChem CID 142733820) has the molecular formula C20H18BrO5P and a molecular weight of 449.24 g/mol. Its IUPAC name is methyl (E)-3-(8-bromo-2-ethoxy-2-oxo-4-phenyl-1,2λ5-benzoxaphosphinin-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(8-bromo-2-ethoxy-2-oxo-4-phenyl-1,2λ5-benzoxaphosphinin-3-yl)prop-2-enoate
PubChem CID142733820
Molecular FormulaC20H18BrO5P
Molecular Weight449.24 g/mol
Exact Mass448.01
IUPAC Namemethyl (E)-3-(8-bromo-2-ethoxy-2-oxo-4-phenyl-1,2λ5-benzoxaphosphinin-3-yl)prop-2-enoate
SMILESCCOP1(=O)Oc2c(Br)cccc2C(c2ccccc2)=C1/C=C/C(=O)OC
InChIInChI=1S/C20H18BrO5P/c1-3-25-27(23)17(12-13-18(22)24-2)19(14-8-5-4-6-9-14)15-10-7-11-16(21)20(15)26-27/h4-13H,3H2,1-2H3/b13-12+
InChIKeyWIZDWOWIQYSBJR-OUKQBFOZSA-N
XLogP5.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.24
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (E)-3-(8-bromo-2-ethoxy-2-oxo-4-phenyl-1,2λ5-benzoxaphosphinin-3-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide
CID 142733794
methyl (E)-3-[2-ethoxy-4-(4-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2λ5-benzoxaphosphinin-3-yl]prop-2-enoate
CID 142733799
methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate
CID 76777420
1-ethoxy-7,8-dimethyl-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide
CID 72701570
methyl (E)-3-(2-bromo-6-fluorophenyl)prop-2-enoate
CID 131239793
methyl (E)-3-(3-bromofuran-2-yl)prop-2-enoate
CID 12066521
methyl 2-bromo-6-phenylbenzoate
CID 13352656
ethyl (E)-3-(2-methoxy-6-phenylphenyl)prop-2-enoate
CID 102081965
methyl 3-(5-naphthalen-1-ylfuran-2-yl)prop-2-enoate
CID 71445900
methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate
CID 175313586
ethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate
CID 86585374
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(8-bromo-2-ethoxy-2-oxo-4-phenyl-1,2λ5-benzoxaphosphinin-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(8-bromo-2-ethoxy-2-oxo-4-phenyl-1,2λ5-benzoxaphosphinin-3-yl)prop-2-enoate (CID 142733820) is methyl (E)-3-(8-bromo-2-ethoxy-2-oxo-4-phenyl-1,2λ5-benzoxaphosphinin-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(8-bromo-2-ethoxy-2-oxo-4-phenyl-1,2λ5-benzoxaphosphinin-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(8-bromo-2-ethoxy-2-oxo-4-phenyl-1,2λ5-benzoxaphosphinin-3-yl)prop-2-enoate is CCOP1(=O)Oc2c(Br)cccc2C(c2ccccc2)=C1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-(8-bromo-2-ethoxy-2-oxo-4-phenyl-1,2λ5-benzoxaphosphinin-3-yl)prop-2-enoate?
The InChIKey is WIZDWOWIQYSBJR-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H18BrO5P/c1-3-25-27(23)17(12-13-18(22)24-2)19(14-8-5-4-6-9-14)15-10-7-11-16(21)20(15)26-27/h4-13H,3H2,1-2H3/b13-12+.
What are the key properties of methyl (E)-3-(8-bromo-2-ethoxy-2-oxo-4-phenyl-1,2λ5-benzoxaphosphinin-3-yl)prop-2-enoate?
methyl (E)-3-(8-bromo-2-ethoxy-2-oxo-4-phenyl-1,2λ5-benzoxaphosphinin-3-yl)prop-2-enoate has a molecular weight of 449.24 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(8-bromo-2-ethoxy-2-oxo-4-phenyl-1,2λ5-benzoxaphosphinin-3-yl)prop-2-enoate is sourced from PubChem (CID 142733820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).