[3-(morpholine-4-carbonyl)phenyl] 4-bromobenzoate

C18H16BrNO4 — CID 1125853

IUPAC[3-(morpholine-4-carbonyl)phenyl] 4-bromobenzoate
SMILESO=C(Oc1cccc(C(=O)N2CCOCC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO4/c19-15-6-4-13(5-7-15)18(22)24-16-3-1-2-14(12-16)17(21)20-8-10-23-11-9-20/h1-7,12H,8-11H2
InChIKeyNMAUWQWDZGFVOK-UHFFFAOYSA-N
MW390.23 g/mol
LogP3.14
Rot. Bonds3

About [3-(morpholine-4-carbonyl)phenyl] 4-bromobenzoate

[3-(morpholine-4-carbonyl)phenyl] 4-bromobenzoate (PubChem CID 1125853) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is [3-(morpholine-4-carbonyl)phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[3-(morpholine-4-carbonyl)phenyl] 4-bromobenzoate
PubChem CID1125853
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name[3-(morpholine-4-carbonyl)phenyl] 4-bromobenzoate
SMILESO=C(Oc1cccc(C(=O)N2CCOCC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO4/c19-15-6-4-13(5-7-15)18(22)24-16-3-1-2-14(12-16)17(21)20-8-10-23-11-9-20/h1-7,12H,8-11H2
InChIKeyNMAUWQWDZGFVOK-UHFFFAOYSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(morpholine-4-carbonyl)phenyl] 4-bromobenzoate?
The IUPAC name of [3-(morpholine-4-carbonyl)phenyl] 4-bromobenzoate (CID 1125853) is [3-(morpholine-4-carbonyl)phenyl] 4-bromobenzoate.
What is the SMILES notation for [3-(morpholine-4-carbonyl)phenyl] 4-bromobenzoate?
The canonical SMILES for [3-(morpholine-4-carbonyl)phenyl] 4-bromobenzoate is O=C(Oc1cccc(C(=O)N2CCOCC2)c1)c1ccc(Br)cc1.
What is the InChIKey of [3-(morpholine-4-carbonyl)phenyl] 4-bromobenzoate?
The InChIKey is NMAUWQWDZGFVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4/c19-15-6-4-13(5-7-15)18(22)24-16-3-1-2-14(12-16)17(21)20-8-10-23-11-9-20/h1-7,12H,8-11H2.
What are the key properties of [3-(morpholine-4-carbonyl)phenyl] 4-bromobenzoate?
[3-(morpholine-4-carbonyl)phenyl] 4-bromobenzoate has a molecular weight of 390.23 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(morpholine-4-carbonyl)phenyl] 4-bromobenzoate is sourced from PubChem (CID 1125853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).