3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid

C23H23BrFNO4 — CID 76823924

IUPAC3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
SMILESO=C(CCC1CCCC1)NC(=Cc1ccc(Oc2ccccc2F)c(Br)c1)C(=O)O
InChIInChI=1S/C23H23BrFNO4/c24-17-13-16(9-11-20(17)30-21-8-4-3-7-18(21)25)14-19(23(28)29)26-22(27)12-10-15-5-1-2-6-15/h3-4,7-9,11,13-15H,1-2,5-6,10,12H2,(H,26,27)(H,28,29)
InChIKeySOQRCNROQLWZEX-UHFFFAOYSA-N
MW476.34 g/mol
LogP5.89
Rot. Bonds8

About 3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid

3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid (PubChem CID 76823924) has the molecular formula C23H23BrFNO4 and a molecular weight of 476.34 g/mol. Its IUPAC name is 3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
PubChem CID76823924
Molecular FormulaC23H23BrFNO4
Molecular Weight476.34 g/mol
Exact Mass475.08
IUPAC Name3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid
SMILESO=C(CCC1CCCC1)NC(=Cc1ccc(Oc2ccccc2F)c(Br)c1)C(=O)O
InChIInChI=1S/C23H23BrFNO4/c24-17-13-16(9-11-20(17)30-21-8-4-3-7-18(21)25)14-19(23(28)29)26-22(27)12-10-15-5-1-2-6-15/h3-4,7-9,11,13-15H,1-2,5-6,10,12H2,(H,26,27)(H,28,29)
InChIKeySOQRCNROQLWZEX-UHFFFAOYSA-N
XLogP5.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.34
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid (CID 76823924) is 3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid is O=C(CCC1CCCC1)NC(=Cc1ccc(Oc2ccccc2F)c(Br)c1)C(=O)O.
What is the InChIKey of 3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid?
The InChIKey is SOQRCNROQLWZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFNO4/c24-17-13-16(9-11-20(17)30-21-8-4-3-7-18(21)25)14-19(23(28)29)26-22(27)12-10-15-5-1-2-6-15/h3-4,7-9,11,13-15H,1-2,5-6,10,12H2,(H,26,27)(H,28,29).
What are the key properties of 3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid?
3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid has a molecular weight of 476.34 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(2-fluorophenoxy)phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic acid is sourced from PubChem (CID 76823924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).