methyl 2-anilino-2-(3-bromophenyl)pent-4-enoate

C18H18BrNO2 — CID 162411088

IUPACmethyl 2-anilino-2-(3-bromophenyl)pent-4-enoate
SMILESC=CCC(Nc1ccccc1)(C(=O)OC)c1cccc(Br)c1
InChIInChI=1S/C18H18BrNO2/c1-3-12-18(17(21)22-2,14-8-7-9-15(19)13-14)20-16-10-5-4-6-11-16/h3-11,13,20H,1,12H2,2H3
InChIKeyZXMHUEVJDUNWBG-UHFFFAOYSA-N
MW360.25 g/mol
LogP4.51
Rot. Bonds6

About methyl 2-anilino-2-(3-bromophenyl)pent-4-enoate

methyl 2-anilino-2-(3-bromophenyl)pent-4-enoate (PubChem CID 162411088) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is methyl 2-anilino-2-(3-bromophenyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-anilino-2-(3-bromophenyl)pent-4-enoate
PubChem CID162411088
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Namemethyl 2-anilino-2-(3-bromophenyl)pent-4-enoate
SMILESC=CCC(Nc1ccccc1)(C(=O)OC)c1cccc(Br)c1
InChIInChI=1S/C18H18BrNO2/c1-3-12-18(17(21)22-2,14-8-7-9-15(19)13-14)20-16-10-5-4-6-11-16/h3-11,13,20H,1,12H2,2H3
InChIKeyZXMHUEVJDUNWBG-UHFFFAOYSA-N
XLogP4.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 54.51
H-Bond Donors ≤ 51
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 methyl 2-anilino-2-(3-bromophenyl)pent-4-enoate?
The IUPAC name of methyl 2-anilino-2-(3-bromophenyl)pent-4-enoate (CID 162411088) is methyl 2-anilino-2-(3-bromophenyl)pent-4-enoate.
What is the SMILES notation for methyl 2-anilino-2-(3-bromophenyl)pent-4-enoate?
The canonical SMILES for methyl 2-anilino-2-(3-bromophenyl)pent-4-enoate is C=CCC(Nc1ccccc1)(C(=O)OC)c1cccc(Br)c1.
What is the InChIKey of methyl 2-anilino-2-(3-bromophenyl)pent-4-enoate?
The InChIKey is ZXMHUEVJDUNWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2/c1-3-12-18(17(21)22-2,14-8-7-9-15(19)13-14)20-16-10-5-4-6-11-16/h3-11,13,20H,1,12H2,2H3.
What are the key properties of methyl 2-anilino-2-(3-bromophenyl)pent-4-enoate?
methyl 2-anilino-2-(3-bromophenyl)pent-4-enoate has a molecular weight of 360.25 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anilino-2-(3-bromophenyl)pent-4-enoate is sourced from PubChem (CID 162411088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).