methyl 3-[2-[(E)-2-(4-bromophenyl)ethenyl]morpholin-4-yl]benzoate

C20H20BrNO3 — CID 175359152

IUPACmethyl 3-[2-[(E)-2-(4-bromophenyl)ethenyl]morpholin-4-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCOC(/C=C/c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C20H20BrNO3/c1-24-20(23)16-3-2-4-18(13-16)22-11-12-25-19(14-22)10-7-15-5-8-17(21)9-6-15/h2-10,13,19H,11-12,14H2,1H3/b10-7+
InChIKeyUAPZYNSAXMYXES-JXMROGBWSA-N
MW402.29 g/mol
LogP4.15
Rot. Bonds4

About methyl 3-[2-[(E)-2-(4-bromophenyl)ethenyl]morpholin-4-yl]benzoate

methyl 3-[2-[(E)-2-(4-bromophenyl)ethenyl]morpholin-4-yl]benzoate (PubChem CID 175359152) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is methyl 3-[2-[(E)-2-(4-bromophenyl)ethenyl]morpholin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(E)-2-(4-bromophenyl)ethenyl]morpholin-4-yl]benzoate
PubChem CID175359152
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Namemethyl 3-[2-[(E)-2-(4-bromophenyl)ethenyl]morpholin-4-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCOC(/C=C/c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C20H20BrNO3/c1-24-20(23)16-3-2-4-18(13-16)22-11-12-25-19(14-22)10-7-15-5-8-17(21)9-6-15/h2-10,13,19H,11-12,14H2,1H3/b10-7+
InChIKeyUAPZYNSAXMYXES-JXMROGBWSA-N
XLogP4.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(E)-2-(4-bromophenyl)ethenyl]morpholin-4-yl]benzoate?
The IUPAC name of methyl 3-[2-[(E)-2-(4-bromophenyl)ethenyl]morpholin-4-yl]benzoate (CID 175359152) is methyl 3-[2-[(E)-2-(4-bromophenyl)ethenyl]morpholin-4-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[(E)-2-(4-bromophenyl)ethenyl]morpholin-4-yl]benzoate?
The canonical SMILES for methyl 3-[2-[(E)-2-(4-bromophenyl)ethenyl]morpholin-4-yl]benzoate is COC(=O)c1cccc(N2CCOC(/C=C/c3ccc(Br)cc3)C2)c1.
What is the InChIKey of methyl 3-[2-[(E)-2-(4-bromophenyl)ethenyl]morpholin-4-yl]benzoate?
The InChIKey is UAPZYNSAXMYXES-JXMROGBWSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-24-20(23)16-3-2-4-18(13-16)22-11-12-25-19(14-22)10-7-15-5-8-17(21)9-6-15/h2-10,13,19H,11-12,14H2,1H3/b10-7+.
What are the key properties of methyl 3-[2-[(E)-2-(4-bromophenyl)ethenyl]morpholin-4-yl]benzoate?
methyl 3-[2-[(E)-2-(4-bromophenyl)ethenyl]morpholin-4-yl]benzoate has a molecular weight of 402.29 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(E)-2-(4-bromophenyl)ethenyl]morpholin-4-yl]benzoate is sourced from PubChem (CID 175359152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).