[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C18H15BrClNO3 — CID 2406417

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Br)c1)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H15BrClNO3/c19-15-3-1-2-13(10-15)6-9-18(23)24-12-17(22)21-11-14-4-7-16(20)8-5-14/h1-10H,11-12H2,(H,21,22)/b9-6+
InChIKeyOYOBGEWZELIGDH-RMKNXTFCSA-N
MW408.68 g/mol
LogP3.98
Rot. Bonds6

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 2406417) has the molecular formula C18H15BrClNO3 and a molecular weight of 408.68 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID2406417
Molecular FormulaC18H15BrClNO3
Molecular Weight408.68 g/mol
Exact Mass406.99
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Br)c1)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H15BrClNO3/c19-15-3-1-2-13(10-15)6-9-18(23)24-12-17(22)21-11-14-4-7-16(20)8-5-14/h1-10H,11-12H2,(H,21,22)/b9-6+
InChIKeyOYOBGEWZELIGDH-RMKNXTFCSA-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
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664801
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3909538
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021262
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808495
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881877
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3347038
[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 4037286
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823217
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2082816
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663116
[2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 4802335

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 2406417) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(Br)c1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is OYOBGEWZELIGDH-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H15BrClNO3/c19-15-3-1-2-13(10-15)6-9-18(23)24-12-17(22)21-11-14-4-7-16(20)8-5-14/h1-10H,11-12H2,(H,21,22)/b9-6+.
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-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-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 2406417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).