ethyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate

C20H22BrNO2 — CID 146169614

IUPACethyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate
SMILESC=CCC(C(=O)OCC)(c1ccc(Br)cc1)N(C)c1ccccc1
InChIInChI=1S/C20H22BrNO2/c1-4-15-20(19(23)24-5-2,16-11-13-17(21)14-12-16)22(3)18-9-7-6-8-10-18/h4,6-14H,1,5,15H2,2-3H3
InChIKeyFLHDRNXHOBZDMK-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.92
Rot. Bonds7

About ethyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate

ethyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate (PubChem CID 146169614) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate
PubChem CID146169614
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Nameethyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate
SMILESC=CCC(C(=O)OCC)(c1ccc(Br)cc1)N(C)c1ccccc1
InChIInChI=1S/C20H22BrNO2/c1-4-15-20(19(23)24-5-2,16-11-13-17(21)14-12-16)22(3)18-9-7-6-8-10-18/h4,6-14H,1,5,15H2,2-3H3
InChIKeyFLHDRNXHOBZDMK-UHFFFAOYSA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate?
The IUPAC name of ethyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate (CID 146169614) is ethyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate is C=CCC(C(=O)OCC)(c1ccc(Br)cc1)N(C)c1ccccc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate?
The InChIKey is FLHDRNXHOBZDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-4-15-20(19(23)24-5-2,16-11-13-17(21)14-12-16)22(3)18-9-7-6-8-10-18/h4,6-14H,1,5,15H2,2-3H3.
What are the key properties of ethyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate?
ethyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate has a molecular weight of 388.31 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate is sourced from PubChem (CID 146169614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).