methyl 2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate

C22H25F2NO2 — CID 54234847

IUPACmethyl 2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate
SMILESCOC(=O)C(C)(N)CC=C(c1ccc(C(C)C)cc1)c1ccc(F)cc1F
InChIInChI=1S/C22H25F2NO2/c1-14(2)15-5-7-16(8-6-15)18(11-12-22(3,25)21(26)27-4)19-10-9-17(23)13-20(19)24/h5-11,13-14H,12,25H2,1-4H3
InChIKeyQLUZUTDYKBNGQZ-UHFFFAOYSA-N
MW373.44 g/mol
LogP4.80
Rot. Bonds6

About methyl 2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate

methyl 2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate (PubChem CID 54234847) has the molecular formula C22H25F2NO2 and a molecular weight of 373.44 g/mol. Its IUPAC name is methyl 2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate
PubChem CID54234847
Molecular FormulaC22H25F2NO2
Molecular Weight373.44 g/mol
Exact Mass373.19
IUPAC Namemethyl 2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate
SMILESCOC(=O)C(C)(N)CC=C(c1ccc(C(C)C)cc1)c1ccc(F)cc1F
InChIInChI=1S/C22H25F2NO2/c1-14(2)15-5-7-16(8-6-15)18(11-12-22(3,25)21(26)27-4)19-10-9-17(23)13-20(19)24/h5-11,13-14H,12,25H2,1-4H3
InChIKeyQLUZUTDYKBNGQZ-UHFFFAOYSA-N
XLogP4.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate?
The IUPAC name of methyl 2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate (CID 54234847) is methyl 2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate.
What is the SMILES notation for methyl 2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate?
The canonical SMILES for methyl 2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate is COC(=O)C(C)(N)CC=C(c1ccc(C(C)C)cc1)c1ccc(F)cc1F.
What is the InChIKey of methyl 2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate?
The InChIKey is QLUZUTDYKBNGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO2/c1-14(2)15-5-7-16(8-6-15)18(11-12-22(3,25)21(26)27-4)19-10-9-17(23)13-20(19)24/h5-11,13-14H,12,25H2,1-4H3.
What are the key properties of methyl 2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate?
methyl 2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate has a molecular weight of 373.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate is sourced from PubChem (CID 54234847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).