methyl (2E)-2-[acetamido-(4-fluorophenyl)methyl]-3-propan-2-ylpenta-2,4-dienoate

C18H22FNO3 — CID 121440880

IUPACmethyl (2E)-2-[acetamido-(4-fluorophenyl)methyl]-3-propan-2-ylpenta-2,4-dienoate
SMILESC=C/C(=C(/C(=O)OC)C(NC(C)=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C18H22FNO3/c1-6-15(11(2)3)16(18(22)23-5)17(20-12(4)21)13-7-9-14(19)10-8-13/h6-11,17H,1H2,2-5H3,(H,20,21)/b16-15-
InChIKeyHOAYZVYGDBCZDC-NXVVXOECSA-N
MW319.38 g/mol
LogP3.31
Rot. Bonds6

About methyl (2E)-2-[acetamido-(4-fluorophenyl)methyl]-3-propan-2-ylpenta-2,4-dienoate

methyl (2E)-2-[acetamido-(4-fluorophenyl)methyl]-3-propan-2-ylpenta-2,4-dienoate (PubChem CID 121440880) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl (2E)-2-[acetamido-(4-fluorophenyl)methyl]-3-propan-2-ylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2-[acetamido-(4-fluorophenyl)methyl]-3-propan-2-ylpenta-2,4-dienoate
PubChem CID121440880
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Namemethyl (2E)-2-[acetamido-(4-fluorophenyl)methyl]-3-propan-2-ylpenta-2,4-dienoate
SMILESC=C/C(=C(/C(=O)OC)C(NC(C)=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C18H22FNO3/c1-6-15(11(2)3)16(18(22)23-5)17(20-12(4)21)13-7-9-14(19)10-8-13/h6-11,17H,1H2,2-5H3,(H,20,21)/b16-15-
InChIKeyHOAYZVYGDBCZDC-NXVVXOECSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[acetamido-(4-fluorophenyl)methyl]-3-propan-2-ylpenta-2,4-dienoate?
The IUPAC name of methyl (2E)-2-[acetamido-(4-fluorophenyl)methyl]-3-propan-2-ylpenta-2,4-dienoate (CID 121440880) is methyl (2E)-2-[acetamido-(4-fluorophenyl)methyl]-3-propan-2-ylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-2-[acetamido-(4-fluorophenyl)methyl]-3-propan-2-ylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E)-2-[acetamido-(4-fluorophenyl)methyl]-3-propan-2-ylpenta-2,4-dienoate is C=C/C(=C(/C(=O)OC)C(NC(C)=O)c1ccc(F)cc1)C(C)C.
What is the InChIKey of methyl (2E)-2-[acetamido-(4-fluorophenyl)methyl]-3-propan-2-ylpenta-2,4-dienoate?
The InChIKey is HOAYZVYGDBCZDC-NXVVXOECSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-6-15(11(2)3)16(18(22)23-5)17(20-12(4)21)13-7-9-14(19)10-8-13/h6-11,17H,1H2,2-5H3,(H,20,21)/b16-15-.
What are the key properties of methyl (2E)-2-[acetamido-(4-fluorophenyl)methyl]-3-propan-2-ylpenta-2,4-dienoate?
methyl (2E)-2-[acetamido-(4-fluorophenyl)methyl]-3-propan-2-ylpenta-2,4-dienoate has a molecular weight of 319.38 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[acetamido-(4-fluorophenyl)methyl]-3-propan-2-ylpenta-2,4-dienoate is sourced from PubChem (CID 121440880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).