benzyl (E)-3-[4-(4-bromo-2-fluorophenyl)morpholin-2-yl]prop-2-enoate

C20H19BrFNO3 — CID 174339850

IUPACbenzyl (E)-3-[4-(4-bromo-2-fluorophenyl)morpholin-2-yl]prop-2-enoate
SMILESO=C(/C=C/C1CN(c2ccc(Br)cc2F)CCO1)OCc1ccccc1
InChIInChI=1S/C20H19BrFNO3/c21-16-6-8-19(18(22)12-16)23-10-11-25-17(13-23)7-9-20(24)26-14-15-4-2-1-3-5-15/h1-9,12,17H,10-11,13-14H2/b9-7+
InChIKeyOQLCKSPUATXGRE-VQHVLOKHSA-N
MW420.28 g/mol
LogP4.09
Rot. Bonds5

About benzyl (E)-3-[4-(4-bromo-2-fluorophenyl)morpholin-2-yl]prop-2-enoate

benzyl (E)-3-[4-(4-bromo-2-fluorophenyl)morpholin-2-yl]prop-2-enoate (PubChem CID 174339850) has the molecular formula C20H19BrFNO3 and a molecular weight of 420.28 g/mol. Its IUPAC name is benzyl (E)-3-[4-(4-bromo-2-fluorophenyl)morpholin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-[4-(4-bromo-2-fluorophenyl)morpholin-2-yl]prop-2-enoate
PubChem CID174339850
Molecular FormulaC20H19BrFNO3
Molecular Weight420.28 g/mol
Exact Mass419.05
IUPAC Namebenzyl (E)-3-[4-(4-bromo-2-fluorophenyl)morpholin-2-yl]prop-2-enoate
SMILESO=C(/C=C/C1CN(c2ccc(Br)cc2F)CCO1)OCc1ccccc1
InChIInChI=1S/C20H19BrFNO3/c21-16-6-8-19(18(22)12-16)23-10-11-25-17(13-23)7-9-20(24)26-14-15-4-2-1-3-5-15/h1-9,12,17H,10-11,13-14H2/b9-7+
InChIKeyOQLCKSPUATXGRE-VQHVLOKHSA-N
XLogP4.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-[4-(4-bromo-2-fluorophenyl)morpholin-2-yl]prop-2-enoate?
The IUPAC name of benzyl (E)-3-[4-(4-bromo-2-fluorophenyl)morpholin-2-yl]prop-2-enoate (CID 174339850) is benzyl (E)-3-[4-(4-bromo-2-fluorophenyl)morpholin-2-yl]prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-[4-(4-bromo-2-fluorophenyl)morpholin-2-yl]prop-2-enoate?
The canonical SMILES for benzyl (E)-3-[4-(4-bromo-2-fluorophenyl)morpholin-2-yl]prop-2-enoate is O=C(/C=C/C1CN(c2ccc(Br)cc2F)CCO1)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3-[4-(4-bromo-2-fluorophenyl)morpholin-2-yl]prop-2-enoate?
The InChIKey is OQLCKSPUATXGRE-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H19BrFNO3/c21-16-6-8-19(18(22)12-16)23-10-11-25-17(13-23)7-9-20(24)26-14-15-4-2-1-3-5-15/h1-9,12,17H,10-11,13-14H2/b9-7+.
What are the key properties of benzyl (E)-3-[4-(4-bromo-2-fluorophenyl)morpholin-2-yl]prop-2-enoate?
benzyl (E)-3-[4-(4-bromo-2-fluorophenyl)morpholin-2-yl]prop-2-enoate has a molecular weight of 420.28 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-[4-(4-bromo-2-fluorophenyl)morpholin-2-yl]prop-2-enoate is sourced from PubChem (CID 174339850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).