2-[[(E)-3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid

C23H24FNO2 — CID 10270203

IUPAC2-[[(E)-3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
SMILESCC(C)c1ccc(C#C/C(=C/CN(C)CC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H24FNO2/c1-17(2)19-7-4-18(5-8-19)6-9-21(14-15-25(3)16-23(26)27)20-10-12-22(24)13-11-20/h4-5,7-8,10-14,17H,15-16H2,1-3H3,(H,26,27)/b21-14-
InChIKeyFULFEKMGCLHKBC-STZFKDTASA-N
MW365.45 g/mol
LogP4.40
Rot. Bonds6

About 2-[[(E)-3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid

2-[[(E)-3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid (PubChem CID 10270203) has the molecular formula C23H24FNO2 and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-[[(E)-3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
PubChem CID10270203
Molecular FormulaC23H24FNO2
Molecular Weight365.45 g/mol
Exact Mass365.18
IUPAC Name2-[[(E)-3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
SMILESCC(C)c1ccc(C#C/C(=C/CN(C)CC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H24FNO2/c1-17(2)19-7-4-18(5-8-19)6-9-21(14-15-25(3)16-23(26)27)20-10-12-22(24)13-11-20/h4-5,7-8,10-14,17H,15-16H2,1-3H3,(H,26,27)/b21-14-
InChIKeyFULFEKMGCLHKBC-STZFKDTASA-N
XLogP4.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid (CID 10270203) is 2-[[(E)-3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid is CC(C)c1ccc(C#C/C(=C/CN(C)CC(=O)O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[(E)-3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid?
The InChIKey is FULFEKMGCLHKBC-STZFKDTASA-N. The full InChI is InChI=1S/C23H24FNO2/c1-17(2)19-7-4-18(5-8-19)6-9-21(14-15-25(3)16-23(26)27)20-10-12-22(24)13-11-20/h4-5,7-8,10-14,17H,15-16H2,1-3H3,(H,26,27)/b21-14-.
What are the key properties of 2-[[(E)-3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid?
2-[[(E)-3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid has a molecular weight of 365.45 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid is sourced from PubChem (CID 10270203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).