[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate

C18H15BrClNO3 — CID 7881877

IUPAC[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1Br)NCc1cccc(Cl)c1
InChIInChI=1S/C18H15BrClNO3/c19-16-7-2-1-5-14(16)8-9-18(23)24-12-17(22)21-11-13-4-3-6-15(20)10-13/h1-10H,11-12H2,(H,21,22)/b9-8+
InChIKeyVBTCCLSHNFKRDP-CMDGGOBGSA-N
MW408.68 g/mol
LogP3.98
Rot. Bonds6

About [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate (PubChem CID 7881877) has the molecular formula C18H15BrClNO3 and a molecular weight of 408.68 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
PubChem CID7881877
Molecular FormulaC18H15BrClNO3
Molecular Weight408.68 g/mol
Exact Mass406.99
IUPAC Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1Br)NCc1cccc(Cl)c1
InChIInChI=1S/C18H15BrClNO3/c19-16-7-2-1-5-14(16)8-9-18(23)24-12-17(22)21-11-13-4-3-6-15(20)10-13/h1-10H,11-12H2,(H,21,22)/b9-8+
InChIKeyVBTCCLSHNFKRDP-CMDGGOBGSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.68
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882145
4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851537
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022268
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882158
[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8568590
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2406417
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253459
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 5017426
N-[(3-chlorophenyl)methyl]-2-methoxyacetamide
CID 60636717
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881925
2-(4-bromophenoxy)-N-[(3-chlorophenyl)methyl]acetamide
CID 17071181

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate (CID 7881877) is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1Br)NCc1cccc(Cl)c1.
What is the InChIKey of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The InChIKey is VBTCCLSHNFKRDP-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H15BrClNO3/c19-16-7-2-1-5-14(16)8-9-18(23)24-12-17(22)21-11-13-4-3-6-15(20)10-13/h1-10H,11-12H2,(H,21,22)/b9-8+.
What are the key properties of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate has a molecular weight of 408.68 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7881877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).